N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C23H13Cl2N3O2S3 — CID 5038719

About N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 5038719) has the molecular formula C23H13Cl2N3O2S3 and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• PubChem CID: 5038719
• Molecular Formula: C23H13Cl2N3O2S3
• Molecular Weight: 530.48 g/mol
• Exact Mass: 528.95
• IUPAC Name: N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1sc2cc(Cl)ccc2c1Cl
• InChI: InChI=1S/C23H13Cl2N3O2S3/c24-11-5-7-13-18(9-11)32-20(19(13)25)21(30)28-23(31)26-12-6-8-16(29)14(10-12)22-27-15-3-1-2-4-17(15)33-22/h1-10,29H,(H2,26,28,30,31)
• InChIKey: BLSRAZPKPGCNBH-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 5038719) is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1sc2cc(Cl)ccc2c1Cl.

What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The InChIKey is BLSRAZPKPGCNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2N3O2S3/c24-11-5-7-13-18(9-11)32-20(19(13)25)21(30)28-23(31)26-12-6-8-16(29)14(10-12)22-27-15-3-1-2-4-17(15)33-22/h1-10,29H,(H2,26,28,30,31).

What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 530.48 g/mol, XLogP of 7.32, 3 rotatable bonds, 3 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-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5038719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).