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

C18H14N2O4S3 — CID 4694138

IUPAC4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(SCc3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C18H14N2O4S3/c21-15(22)13-5-1-11(2-6-13)9-25-17-19-20-18(27-17)26-10-12-3-7-14(8-4-12)16(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKeyUKCZDKFEOZDYFF-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.52
Rot. Bonds8

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

4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 4694138) has the molecular formula C18H14N2O4S3 and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID4694138
Molecular FormulaC18H14N2O4S3
Molecular Weight418.52 g/mol
Exact Mass418.01
IUPAC Name4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(SCc3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C18H14N2O4S3/c21-15(22)13-5-1-11(2-6-13)9-25-17-19-20-18(27-17)26-10-12-3-7-14(8-4-12)16(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKeyUKCZDKFEOZDYFF-UHFFFAOYSA-N
XLogP4.52
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 2095464
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
CID 7065834
2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345292
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
CID 2880608
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 7760139
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
CID 12834411
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 8708398
2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1272993
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide
CID 4606518
N-(2,6-dimethylphenyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
CID 39368879

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid (CID 4694138) is 4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnc(SCc3ccc(C(=O)O)cc3)s2)cc1.
What is the InChIKey of 4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is UKCZDKFEOZDYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S3/c21-15(22)13-5-1-11(2-6-13)9-25-17-19-20-18(27-17)26-10-12-3-7-14(8-4-12)16(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24).
What are the key properties of 4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid?
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 418.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 4694138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).