(Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C17H12N4O3S3 — CID 126200819

About (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

(Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 126200819) has the molecular formula C17H12N4O3S3 and a molecular weight of 416.51 g/mol. Its IUPAC name is (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
• PubChem CID: 126200819
• Molecular Formula: C17H12N4O3S3
• Molecular Weight: 416.51 g/mol
• Exact Mass: 416.01
• IUPAC Name: (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
• SMILES: Cc1nc(S/C(=C\c2ccc(Sc3nc4ccccc4s3)o2)C(=O)O)n[nH]1
• InChI: InChI=1S/C17H12N4O3S3/c1-9-18-16(21-20-9)25-13(15(22)23)8-10-6-7-14(24-10)27-17-19-11-4-2-3-5-12(11)26-17/h2-8H,1H3,(H,22,23)(H,18,20,21)/b13-8-
• InChIKey: PLCOPPYBYFRWQZ-JYRVWZFOSA-N
• XLogP: 4.68
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.51
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?

The IUPAC name of (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 126200819) is (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

What is the SMILES notation for (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?

The canonical SMILES for (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is Cc1nc(S/C(=C\c2ccc(Sc3nc4ccccc4s3)o2)C(=O)O)n[nH]1.

What is the InChIKey of (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?

The InChIKey is PLCOPPYBYFRWQZ-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H12N4O3S3/c1-9-18-16(21-20-9)25-13(15(22)23)8-10-6-7-14(24-10)27-17-19-11-4-2-3-5-12(11)26-17/h2-8H,1H3,(H,22,23)(H,18,20,21)/b13-8-.

What are the key properties of (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?

(Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 416.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 126200819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).