4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone

C106H71N33O10S4 — CID 158444770

About 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone

4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone (PubChem CID 158444770) has the molecular formula C106H71N33O10S4 and a molecular weight of 2095.22 g/mol. Its IUPAC name is 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

• Compound Name: 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone
• PubChem CID: 158444770
• Molecular Formula: C106H71N33O10S4
• Molecular Weight: 2095.22 g/mol
• Exact Mass: 2093.49
• IUPAC Name: 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone
• SMILES: [C-]#[N+]c1cnn(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2nc3ccccc3s2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2ncsn2)c1/N=N/c1c(O)c(C(=O)N2CCSCC2)cc2ccccc12.[C-]#[N+]c1cnn(-c2nnc(-c3ccccc3)s2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12
• InChI: InChI=1S/C29H18N8O2S.C28H20N10O4.C28H17N7O2S.C21H16N8O2S2/c1-30-23-17-31-37(29-36-35-28(40-29)18-10-4-2-5-11-18)26(23)34-33-24-21-15-9-8-12-19(21)16-22(25(24)38)27(39)32-20-13-6-3-7-14-20;1-29-19-14-30-38(27-32-21-24(33-27)36(2)28(42)37(3)26(21)41)23(19)35-34-20-17-12-8-7-9-15(17)13-18(22(20)39)25(40)31-16-10-5-4-6-11-16;1-29-22-16-30-35(28-32-21-13-7-8-14-23(21)38-28)26(22)34-33-24-19-12-6-5-9-17(19)15-20(25(24)36)27(37)31-18-10-3-2-4-11-18;1-22-16-11-24-29(21-23-12-33-27-21)19(16)26-25-17-14-5-3-2-4-13(14)10-15(18(17)30)20(31)28-6-8-32-9-7-28/h2-17,38H,(H,32,39);4-14,39H,2-3H3,(H,31,40)(H,32,33);2-16,36H,(H,31,37);2-5,10-12,30H,6-9H2/b34-33+;35-34+;34-33+;26-25+
• InChIKey: HDGIGZNDEXLPOY-SXOHTQJISA-N
• XLogP: 23.99
• TPSA: 513.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 20
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2095.22
LogP ≤ 5	23.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone?

The IUPAC name of 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone (CID 158444770) is 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone.

What is the SMILES notation for 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone?

The canonical SMILES for 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone is [C-]#[N+]c1cnn(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2nc3ccccc3s2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2ncsn2)c1/N=N/c1c(O)c(C(=O)N2CCSCC2)cc2ccccc12.[C-]#[N+]c1cnn(-c2nnc(-c3ccccc3)s2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.

What is the InChIKey of 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone?

The InChIKey is HDGIGZNDEXLPOY-SXOHTQJISA-N. The full InChI is InChI=1S/C29H18N8O2S.C28H20N10O4.C28H17N7O2S.C21H16N8O2S2/c1-30-23-17-31-37(29-36-35-28(40-29)18-10-4-2-5-11-18)26(23)34-33-24-21-15-9-8-12-19(21)16-22(25(24)38)27(39)32-20-13-6-3-7-14-20;1-29-19-14-30-38(27-32-21-24(33-27)36(2)28(42)37(3)26(21)41)23(19)35-34-20-17-12-8-7-9-15(17)13-18(22(20)39)25(40)31-16-10-5-4-6-11-16;1-29-22-16-30-35(28-32-21-13-7-8-14-23(21)38-28)26(22)34-33-24-19-12-6-5-9-17(19)15-20(25(24)36)27(37)31-18-10-3-2-4-11-18;1-22-16-11-24-29(21-23-12-33-27-21)19(16)26-25-17-14-5-3-2-4-13(14)10-15(18(17)30)20(31)28-6-8-32-9-7-28/h2-17,38H,(H,32,39);4-14,39H,2-3H3,(H,31,40)(H,32,33);2-16,36H,(H,31,37);2-5,10-12,30H,6-9H2/b34-33+;35-34+;34-33+;26-25+.

What are the key properties of 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone?

4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 2095.22 g/mol, XLogP of 23.99, 20 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(1,3-benzothiazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[[1-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;3-hydroxy-4-[[4-isocyano-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide;[3-hydroxy-4-[[4-isocyano-1-(1,2,4-thiadiazol-3-yl)pyrazol-5-yl]diazenyl]naphthalen-2-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 158444770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).