N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

C19H14N4O3S3 — CID 38283926

About N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 38283926) has the molecular formula C19H14N4O3S3 and a molecular weight of 442.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
• PubChem CID: 38283926
• Molecular Formula: C19H14N4O3S3
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.02
• IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
• SMILES: Cc1csc(Sc2ccc(C(=O)NCc3nc4ccccc4s3)cc2[N+](=O)[O-])n1
• InChI: InChI=1S/C19H14N4O3S3/c1-11-10-27-19(21-11)29-16-7-6-12(8-14(16)23(25)26)18(24)20-9-17-22-13-4-2-3-5-15(13)28-17/h2-8,10H,9H2,1H3,(H,20,24)
• InChIKey: UIZYWUYILXDYKR-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?

The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (CID 38283926) is N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?

The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is Cc1csc(Sc2ccc(C(=O)NCc3nc4ccccc4s3)cc2[N+](=O)[O-])n1.

What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?

The InChIKey is UIZYWUYILXDYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S3/c1-11-10-27-19(21-11)29-16-7-6-12(8-14(16)23(25)26)18(24)20-9-17-22-13-4-2-3-5-15(13)28-17/h2-8,10H,9H2,1H3,(H,20,24).

What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?

N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 442.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 38283926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).