4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid

C16H10N2O4S — CID 13351514

IUPAC4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C16H10N2O4S/c19-15(20)11-5-1-9(2-6-11)13-17-18-14(23-13)10-3-7-12(8-4-10)16(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyVAIORAMKWJSOCD-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.27
Rot. Bonds4

About 4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid

4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid (PubChem CID 13351514) has the molecular formula C16H10N2O4S and a molecular weight of 326.33 g/mol. Its IUPAC name is 4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
PubChem CID13351514
Molecular FormulaC16H10N2O4S
Molecular Weight326.33 g/mol
Exact Mass326.04
IUPAC Name4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C16H10N2O4S/c19-15(20)11-5-1-9(2-6-11)13-17-18-14(23-13)10-3-7-12(8-4-10)16(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyVAIORAMKWJSOCD-UHFFFAOYSA-N
XLogP3.27
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
CID 121006067
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
4-[5-(6-piperidin-1-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzoic acid;hydrochloride
CID 70055756
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097
terephthalic acid
CID 160582437
2,5-bis(4-phenylphenyl)-1,3,4-thiadiazole
CID 122206222
4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid
CID 53472843
4-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
CID 62651340
4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 143438317
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid (CID 13351514) is 4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)s2)cc1.
What is the InChIKey of 4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid?
The InChIKey is VAIORAMKWJSOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4S/c19-15(20)11-5-1-9(2-6-11)13-17-18-14(23-13)10-3-7-12(8-4-10)16(21)22/h1-8H,(H,19,20)(H,21,22).
What are the key properties of 4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid?
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid has a molecular weight of 326.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid is sourced from PubChem (CID 13351514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).