N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide

C31H24Cl2N4O2S3 — CID 19316164

About N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide (PubChem CID 19316164) has the molecular formula C31H24Cl2N4O2S3 and a molecular weight of 651.67 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
• PubChem CID: 19316164
• Molecular Formula: C31H24Cl2N4O2S3
• Molecular Weight: 651.67 g/mol
• Exact Mass: 650.04
• IUPAC Name: N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
• SMILES: COc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c2ccccc2)c1
• InChI: InChI=1S/C31H24Cl2N4O2S3/c1-39-27-13-6-5-12-25(27)35-30(40)34-21-10-7-11-22(17-21)42-28(19-8-3-2-4-9-19)29(38)37-31-36-26(18-41-31)23-15-14-20(32)16-24(23)33/h2-18,28H,1H3,(H2,34,35,40)(H,36,37,38)
• InChIKey: JUOKMSSGQKOUKH-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.67
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?

The IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide (CID 19316164) is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide.

What is the SMILES notation for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?

The canonical SMILES for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide is COc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c2ccccc2)c1.

What is the InChIKey of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?

The InChIKey is JUOKMSSGQKOUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2N4O2S3/c1-39-27-13-6-5-12-25(27)35-30(40)34-21-10-7-11-22(17-21)42-28(19-8-3-2-4-9-19)29(38)37-31-36-26(18-41-31)23-15-14-20(32)16-24(23)33/h2-18,28H,1H3,(H2,34,35,40)(H,36,37,38).

What are the key properties of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide has a molecular weight of 651.67 g/mol, XLogP of 9.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 19316164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).