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

C14H13N3O3S — CID 57342542

IUPAC4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESC/C=C(\C)C(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C14H13N3O3S/c1-3-8(2)11(18)15-14-17-16-12(21-14)9-4-6-10(7-5-9)13(19)20/h3-7H,1-2H3,(H,19,20)(H,15,17,18)/b8-3+
InChIKeyYTEQYCPNNDZMAE-FPYGCLRLSA-N
MW303.34 g/mol
LogP2.81
Rot. Bonds4

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

4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid (PubChem CID 57342542) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid
PubChem CID57342542
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESC/C=C(\C)C(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C14H13N3O3S/c1-3-8(2)11(18)15-14-17-16-12(21-14)9-4-6-10(7-5-9)13(19)20/h3-7H,1-2H3,(H,19,20)(H,15,17,18)/b8-3+
InChIKeyYTEQYCPNNDZMAE-FPYGCLRLSA-N
XLogP2.81
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid (CID 57342542) is 4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid is C/C=C(\C)C(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The InChIKey is YTEQYCPNNDZMAE-FPYGCLRLSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-3-8(2)11(18)15-14-17-16-12(21-14)9-4-6-10(7-5-9)13(19)20/h3-7H,1-2H3,(H,19,20)(H,15,17,18)/b8-3+.
What are the key properties of 4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(E)-2-methylbut-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]benzoic acid is sourced from PubChem (CID 57342542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).