N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C28H22ClN5O4S3 — CID 3323592

About N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3323592) has the molecular formula C28H22ClN5O4S3 and a molecular weight of 624.17 g/mol. Its IUPAC name is N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 3323592
• Molecular Formula: C28H22ClN5O4S3
• Molecular Weight: 624.17 g/mol
• Exact Mass: 623.05
• IUPAC Name: N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ncc(Cc2ccc([N+](=O)[O-])cc2Cl)s1
• InChI: InChI=1S/C28H22ClN5O4S3/c29-21-13-18(34(37)38)11-10-16(21)12-19-14-30-27(40-19)31-23(35)15-39-28-32-25-24(20-8-4-5-9-22(20)41-25)26(36)33(28)17-6-2-1-3-7-17/h1-3,6-7,10-11,13-14H,4-5,8-9,12,15H2,(H,30,31,35)
• InChIKey: ODROKCQVMKNSAY-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 120.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.17
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 3323592) is N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ncc(Cc2ccc([N+](=O)[O-])cc2Cl)s1.

What is the InChIKey of N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is ODROKCQVMKNSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O4S3/c29-21-13-18(34(37)38)11-10-16(21)12-19-14-30-27(40-19)31-23(35)15-39-28-32-25-24(20-8-4-5-9-22(20)41-25)26(36)33(28)17-6-2-1-3-7-17/h1-3,6-7,10-11,13-14H,4-5,8-9,12,15H2,(H,30,31,35).

What are the key properties of N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 624.17 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chloro-4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3323592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).