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

C25H20Cl2N4O2S3 — CID 19316128

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

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide (PubChem CID 19316128) has the molecular formula C25H20Cl2N4O2S3 and a molecular weight of 575.57 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
• PubChem CID: 19316128
• Molecular Formula: C25H20Cl2N4O2S3
• Molecular Weight: 575.57 g/mol
• Exact Mass: 574.01
• IUPAC Name: N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
• SMILES: COc1ccccc1NC(=S)Nc1cccc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c1
• InChI: InChI=1S/C25H20Cl2N4O2S3/c1-33-22-8-3-2-7-20(22)29-24(34)28-16-5-4-6-17(12-16)35-14-23(32)31-25-30-21(13-36-25)18-10-9-15(26)11-19(18)27/h2-13H,14H2,1H3,(H2,28,29,34)(H,30,31,32)
• InChIKey: YMBBWFMZCKZMAI-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	7.67
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]sulfanylacetamide?

The IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide (CID 19316128) is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide.

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

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

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

The InChIKey is YMBBWFMZCKZMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O2S3/c1-33-22-8-3-2-7-20(22)29-24(34)28-16-5-4-6-17(12-16)35-14-23(32)31-25-30-21(13-36-25)18-10-9-15(26)11-19(18)27/h2-13H,14H2,1H3,(H2,28,29,34)(H,30,31,32).

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

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide has a molecular weight of 575.57 g/mol, XLogP of 7.67, 8 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]sulfanylacetamide is sourced from PubChem (CID 19316128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).