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

C11H8ClN3O3S — CID 121006067

IUPAC4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESO=C(CCl)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C11H8ClN3O3S/c12-5-8(16)13-11-15-14-9(19-11)6-1-3-7(4-2-6)10(17)18/h1-4H,5H2,(H,17,18)(H,13,15,16)
InChIKeyMIKQXQMNWDGGHU-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.08
Rot. Bonds4

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

4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid (PubChem CID 121006067) has the molecular formula C11H8ClN3O3S and a molecular weight of 297.72 g/mol. Its IUPAC name is 4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
PubChem CID121006067
Molecular FormulaC11H8ClN3O3S
Molecular Weight297.72 g/mol
Exact Mass297.00
IUPAC Name4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESO=C(CCl)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C11H8ClN3O3S/c12-5-8(16)13-11-15-14-9(19-11)6-1-3-7(4-2-6)10(17)18/h1-4H,5H2,(H,17,18)(H,13,15,16)
InChIKeyMIKQXQMNWDGGHU-UHFFFAOYSA-N
XLogP2.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 141226411
2-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4769785
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 13351514
N-[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethyl]-4-phenylbenzamide
CID 55438240
3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 12669831
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 20972511
2-(4-chlorophenyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100533988
4-chloro-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 155567708
2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 170911206
N-[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzamide
CID 19256575
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid (CID 121006067) is 4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid is O=C(CCl)Nc1nnc(-c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The InChIKey is MIKQXQMNWDGGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3S/c12-5-8(16)13-11-15-14-9(19-11)6-1-3-7(4-2-6)10(17)18/h1-4H,5H2,(H,17,18)(H,13,15,16).
What are the key properties of 4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid has a molecular weight of 297.72 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid is sourced from PubChem (CID 121006067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).