4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid

C18H11NO2S2 — CID 15192722

IUPAC4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3nc4ccccc4s3)s2)cc1
InChIInChI=1S/C18H11NO2S2/c20-18(21)12-7-5-11(6-8-12)14-9-10-16(22-14)17-19-13-3-1-2-4-15(13)23-17/h1-10H,(H,20,21)
InChIKeyUZICSOOESKDHCE-UHFFFAOYSA-N
MW337.43 g/mol
LogP5.39
Rot. Bonds3

About 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid

4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid (PubChem CID 15192722) has the molecular formula C18H11NO2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid
PubChem CID15192722
Molecular FormulaC18H11NO2S2
Molecular Weight337.43 g/mol
Exact Mass337.02
IUPAC Name4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3nc4ccccc4s3)s2)cc1
InChIInChI=1S/C18H11NO2S2/c20-18(21)12-7-5-11(6-8-12)14-9-10-16(22-14)17-19-13-3-1-2-4-15(13)23-17/h1-10H,(H,20,21)
InChIKeyUZICSOOESKDHCE-UHFFFAOYSA-N
XLogP5.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.43
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid (CID 15192722) is 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3nc4ccccc4s3)s2)cc1.
What is the InChIKey of 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid?
The InChIKey is UZICSOOESKDHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO2S2/c20-18(21)12-7-5-11(6-8-12)14-9-10-16(22-14)17-19-13-3-1-2-4-15(13)23-17/h1-10H,(H,20,21).
What are the key properties of 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid?
4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid has a molecular weight of 337.43 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 15192722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).