N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide

C21H16ClN3O2S2 — CID 135732676

About N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide

N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide (PubChem CID 135732676) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
• PubChem CID: 135732676
• Molecular Formula: C21H16ClN3O2S2
• Molecular Weight: 441.97 g/mol
• Exact Mass: 441.04
• IUPAC Name: N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
• SMILES: O=C(CCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C21H16ClN3O2S2/c22-14-5-7-15(8-6-14)24-19(26)9-10-25-20(27)18(29-21(25)28)11-13-12-23-17-4-2-1-3-16(13)17/h1-8,11-12,27H,9-10H2,(H,24,26)/b13-11-
• InChIKey: XSPJHOUVXMOBET-QBFSEMIESA-N
• XLogP: 5.92
• TPSA: 66.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
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-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?

The IUPAC name of N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide (CID 135732676) is N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide.

What is the SMILES notation for N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?

The canonical SMILES for N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide is O=C(CCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?

The InChIKey is XSPJHOUVXMOBET-QBFSEMIESA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c22-14-5-7-15(8-6-14)24-19(26)9-10-25-20(27)18(29-21(25)28)11-13-12-23-17-4-2-1-3-16(13)17/h1-8,11-12,27H,9-10H2,(H,24,26)/b13-11-.

What are the key properties of N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?

N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide has a molecular weight of 441.97 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide is sourced from PubChem (CID 135732676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).