(6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

C24H17ClN4O3S — CID 135951939

About (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

(6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 135951939) has the molecular formula C24H17ClN4O3S and a molecular weight of 476.95 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
• PubChem CID: 135951939
• Molecular Formula: C24H17ClN4O3S
• Molecular Weight: 476.95 g/mol
• Exact Mass: 476.07
• IUPAC Name: (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
• SMILES: [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(C(=O)OCc2ccc(Cl)nc2)c1
• InChI: InChI=1S/C24H17ClN4O3S/c25-20-9-8-14(11-27-20)13-32-24(31)15-4-3-5-16(10-15)29-12-18(30)21(22(29)26)23-28-17-6-1-2-7-19(17)33-23/h1-11,26,30H,12-13H2/b26-22-
• InChIKey: FQLUXLFYUWNMOK-ROMGYVFFSA-N
• XLogP: 5.47
• TPSA: 99.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.95
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?

The IUPAC name of (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 135951939) is (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?

The canonical SMILES for (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(C(=O)OCc2ccc(Cl)nc2)c1.

What is the InChIKey of (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?

The InChIKey is FQLUXLFYUWNMOK-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H17ClN4O3S/c25-20-9-8-14(11-27-20)13-32-24(31)15-4-3-5-16(10-15)29-12-18(30)21(22(29)26)23-28-17-6-1-2-7-19(17)33-23/h1-11,26,30H,12-13H2/b26-22-.

What are the key properties of (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?

(6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 476.95 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 135951939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).