3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid

C37H28N2O3S3 — CID 19069074

About 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid

3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid (PubChem CID 19069074) has the molecular formula C37H28N2O3S3 and a molecular weight of 644.84 g/mol. Its IUPAC name is 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid.

Molecular Properties

• Compound Name: 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid
• PubChem CID: 19069074
• Molecular Formula: C37H28N2O3S3
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.13
• IUPAC Name: 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid
• SMILES: O=C(S)CCc1scc(-c2ccc(OCc3nc4ccccc4s3)cc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C37H28N2O3S3/c40-36(43)20-19-34-37(26-12-17-28(18-13-26)41-21-27-14-9-25-5-1-2-6-31(25)38-27)30(23-44-34)24-10-15-29(16-11-24)42-22-35-39-32-7-3-4-8-33(32)45-35/h1-18,23H,19-22H2,(H,40,43)
• InChIKey: OZCVYASJJNZSCM-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 61.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid?

The IUPAC name of 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid (CID 19069074) is 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid.

What is the SMILES notation for 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid?

The canonical SMILES for 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid is O=C(S)CCc1scc(-c2ccc(OCc3nc4ccccc4s3)cc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1.

What is the InChIKey of 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid?

The InChIKey is OZCVYASJJNZSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2O3S3/c40-36(43)20-19-34-37(26-12-17-28(18-13-26)41-21-27-14-9-25-5-1-2-6-31(25)38-27)30(23-44-34)24-10-15-29(16-11-24)42-22-35-39-32-7-3-4-8-33(32)45-35/h1-18,23H,19-22H2,(H,40,43).

What are the key properties of 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid?

3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid has a molecular weight of 644.84 g/mol, XLogP of 9.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-[4-(quinolin-2-ylmethoxy)phenyl]thiophen-2-yl]propanethioic S-acid is sourced from PubChem (CID 19069074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).