N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide

C27H18N2O3S2 — CID 16874501

About N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 16874501) has the molecular formula C27H18N2O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 16874501
• Molecular Formula: C27H18N2O3S2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.08
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: Cc1sc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)c(-c2nc3ccccc3s2)c1C
• InChI: InChI=1S/C27H18N2O3S2/c1-14-15(2)33-26(23(14)25-28-20-9-5-6-10-22(20)34-25)29-24(30)19-13-18-17-8-4-3-7-16(17)11-12-21(18)32-27(19)31/h3-13H,1-2H3,(H,29,30)
• InChIKey: XGNNZFCIBMMWQL-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (CID 16874501) is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is Cc1sc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)c(-c2nc3ccccc3s2)c1C.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is XGNNZFCIBMMWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O3S2/c1-14-15(2)33-26(23(14)25-28-20-9-5-6-10-22(20)34-25)29-24(30)19-13-18-17-8-4-3-7-16(17)11-12-21(18)32-27(19)31/h3-13H,1-2H3,(H,29,30).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 7.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 16874501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).