sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate

C59H51Cl4N8NaO5S2 — CID 167632087

IUPACsodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate
SMILESCC(C)Cc1sc(Nc2ncc(-c3ccc4ccccc4c3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.N[N-]O.[Na+]
InChIInChI=1S/C30H25Cl2N3O2S.C29H23Cl2N3O2S.H3N2O.Na/c1-17(2)12-26-27(21-10-11-24(31)25(32)15-21)34-30(38-26)35-28-23(29(36)37-3)14-22(16-33-28)20-9-8-18-6-4-5-7-19(18)13-20;1-16(2)11-25-26(20-9-10-23(30)24(31)14-20)33-29(37-25)34-27-22(28(35)36)13-21(15-32-27)19-8-7-17-5-3-4-6-18(17)12-19;1-2-3;/h4-11,13-17H,12H2,1-3H3,(H,33,34,35);3-10,12-16H,11H2,1-2H3,(H,35,36)(H,32,33,34);3H,1H2;/q;;-1;+1
InChIKeyNYKVSEQYFUENES-UHFFFAOYSA-N
MW1181.04 g/mol
LogP14.66
Rot. Bonds14

About sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate

sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate (PubChem CID 167632087) has the molecular formula C59H51Cl4N8NaO5S2 and a molecular weight of 1181.04 g/mol. Its IUPAC name is sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namesodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate
PubChem CID167632087
Molecular FormulaC59H51Cl4N8NaO5S2
Molecular Weight1181.04 g/mol
Exact Mass1178.21
IUPAC Namesodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate
SMILESCC(C)Cc1sc(Nc2ncc(-c3ccc4ccccc4c3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.N[N-]O.[Na+]
InChIInChI=1S/C30H25Cl2N3O2S.C29H23Cl2N3O2S.H3N2O.Na/c1-17(2)12-26-27(21-10-11-24(31)25(32)15-21)34-30(38-26)35-28-23(29(36)37-3)14-22(16-33-28)20-9-8-18-6-4-5-7-19(18)13-20;1-16(2)11-25-26(20-9-10-23(30)24(31)14-20)33-29(37-25)34-27-22(28(35)36)13-21(15-32-27)19-8-7-17-5-3-4-6-18(17)12-19;1-2-3;/h4-11,13-17H,12H2,1-3H3,(H,33,34,35);3-10,12-16H,11H2,1-2H3,(H,35,36)(H,32,33,34);3H,1H2;/q;;-1;+1
InChIKeyNYKVSEQYFUENES-UHFFFAOYSA-N
XLogP14.66
TPSA199.57 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.04
LogP ≤ 514.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate?
The IUPAC name of sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate (CID 167632087) is sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate.
What is the SMILES notation for sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate?
The canonical SMILES for sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate is CC(C)Cc1sc(Nc2ncc(-c3ccc4ccccc4c3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1cc(-c2ccc3ccccc3c2)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.N[N-]O.[Na+].
What is the InChIKey of sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate?
The InChIKey is NYKVSEQYFUENES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O2S.C29H23Cl2N3O2S.H3N2O.Na/c1-17(2)12-26-27(21-10-11-24(31)25(32)15-21)34-30(38-26)35-28-23(29(36)37-3)14-22(16-33-28)20-9-8-18-6-4-5-7-19(18)13-20;1-16(2)11-25-26(20-9-10-23(30)24(31)14-20)33-29(37-25)34-27-22(28(35)36)13-21(15-32-27)19-8-7-17-5-3-4-6-18(17)12-19;1-2-3;/h4-11,13-17H,12H2,1-3H3,(H,33,34,35);3-10,12-16H,11H2,1-2H3,(H,35,36)(H,32,33,34);3H,1H2;/q;;-1;+1.
What are the key properties of sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate?
sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate has a molecular weight of 1181.04 g/mol, XLogP of 14.66, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;amino(hydroxy)azanide;2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid;methyl 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 167632087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).