N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide

C26H25N3O4S3 — CID 21168960

About N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide

N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide (PubChem CID 21168960) has the molecular formula C26H25N3O4S3 and a molecular weight of 539.70 g/mol. Its IUPAC name is N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
• PubChem CID: 21168960
• Molecular Formula: C26H25N3O4S3
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.10
• IUPAC Name: N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
• SMILES: COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)n2)c1
• InChI: InChI=1S/C26H25N3O4S3/c1-17-7-13-23(14-8-17)36(31,32)29-20-9-11-22(12-10-20)35-18(2)25(30)28-26-27-24(16-34-26)19-5-4-6-21(15-19)33-3/h4-16,18,29H,1-3H3,(H,27,28,30)
• InChIKey: QVMHYENQCCYMTI-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?

The IUPAC name of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide (CID 21168960) is N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide.

What is the SMILES notation for N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?

The canonical SMILES for N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide is COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)n2)c1.

What is the InChIKey of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?

The InChIKey is QVMHYENQCCYMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S3/c1-17-7-13-23(14-8-17)36(31,32)29-20-9-11-22(12-10-20)35-18(2)25(30)28-26-27-24(16-34-26)19-5-4-6-21(15-19)33-3/h4-16,18,29H,1-3H3,(H,27,28,30).

What are the key properties of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?

N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide has a molecular weight of 539.70 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 21168960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).