3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid

C17H15N3O4S2 — CID 135718183

About 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid

3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid (PubChem CID 135718183) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid
• PubChem CID: 135718183
• Molecular Formula: C17H15N3O4S2
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.05
• IUPAC Name: 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)Cn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
• InChI: InChI=1S/C17H15N3O4S2/c21-14(18-6-5-15(22)23)9-20-16(24)13(26-17(20)25)7-10-8-19-12-4-2-1-3-11(10)12/h1-4,7-8,24H,5-6,9H2,(H,18,21)(H,22,23)/b10-7+
• InChIKey: NTILKGYFODZWRK-JXMROGBWSA-N
• XLogP: 2.83
• TPSA: 103.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid (CID 135718183) is 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)Cn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.

What is the InChIKey of 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid?

The InChIKey is NTILKGYFODZWRK-JXMROGBWSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c21-14(18-6-5-15(22)23)9-20-16(24)13(26-17(20)25)7-10-8-19-12-4-2-1-3-11(10)12/h1-4,7-8,24H,5-6,9H2,(H,18,21)(H,22,23)/b10-7+.

What are the key properties of 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid?

3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid has a molecular weight of 389.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 135718183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).