4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid

C10H7ClN4O3S — CID 61193058

IUPAC4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nncs1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H7ClN4O3S/c11-6-2-1-5(8(16)17)3-7(6)13-9(18)14-10-15-12-4-19-10/h1-4H,(H,16,17)(H2,13,14,15,18)
InChIKeyFZFSBAGJMLXAQD-UHFFFAOYSA-N
MW298.71 g/mol
LogP2.53
Rot. Bonds3

About 4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid

4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid (PubChem CID 61193058) has the molecular formula C10H7ClN4O3S and a molecular weight of 298.71 g/mol. Its IUPAC name is 4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
PubChem CID61193058
Molecular FormulaC10H7ClN4O3S
Molecular Weight298.71 g/mol
Exact Mass297.99
IUPAC Name4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nncs1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H7ClN4O3S/c11-6-2-1-5(8(16)17)3-7(6)13-9(18)14-10-15-12-4-19-10/h1-4H,(H,16,17)(H2,13,14,15,18)
InChIKeyFZFSBAGJMLXAQD-UHFFFAOYSA-N
XLogP2.53
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
3-(1,3,4-thiadiazol-2-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113447864
3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024
2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
CID 62948243
4-chloro-3-(pyridine-4-carbonylamino)benzoic acid
CID 24688561
4-bromo-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 80973968
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793
4-chloro-3-[(2-chlorofuran-3-carbonyl)amino]benzoic acid
CID 106683323
3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid
CID 23888644
4-chloro-3-[(3,5-dihydroxybenzoyl)amino]benzoic acid
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3-[(5-carboxy-2-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270981

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid (CID 61193058) is 4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid is O=C(Nc1nncs1)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
The InChIKey is FZFSBAGJMLXAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O3S/c11-6-2-1-5(8(16)17)3-7(6)13-9(18)14-10-15-12-4-19-10/h1-4H,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid has a molecular weight of 298.71 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61193058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).