N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide

C18H14N4O4S3 — CID 3854779

About N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide

N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 3854779) has the molecular formula C18H14N4O4S3 and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide
• PubChem CID: 3854779
• Molecular Formula: C18H14N4O4S3
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.02
• IUPAC Name: N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide
• SMILES: Cc1noc(C)c1CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2s1
• InChI: InChI=1S/C18H14N4O4S3/c1-9-12(10(2)26-21-9)8-27-18-20-13-4-3-11(7-15(13)29-18)19-17(23)14-5-6-16(28-14)22(24)25/h3-7H,8H2,1-2H3,(H,19,23)
• InChIKey: SEMDLGBWUFZMLS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 111.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide (CID 3854779) is N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide?

The canonical SMILES for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide is Cc1noc(C)c1CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2s1.

What is the InChIKey of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide?

The InChIKey is SEMDLGBWUFZMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S3/c1-9-12(10(2)26-21-9)8-27-18-20-13-4-3-11(7-15(13)29-18)19-17(23)14-5-6-16(28-14)22(24)25/h3-7H,8H2,1-2H3,(H,19,23).

What are the key properties of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide?

N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 3854779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).