2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid

C12H11ClN4O3S — CID 107642603

IUPAC2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid
SMILESCCc1nnc(NC(=O)Nc2ccc(C(=O)O)c(Cl)c2)s1
InChIInChI=1S/C12H11ClN4O3S/c1-2-9-16-17-12(21-9)15-11(20)14-6-3-4-7(10(18)19)8(13)5-6/h3-5H,2H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyBTDCXUZCEJJWLX-UHFFFAOYSA-N
MW326.77 g/mol
LogP3.10
Rot. Bonds4

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

2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid (PubChem CID 107642603) has the molecular formula C12H11ClN4O3S and a molecular weight of 326.77 g/mol. Its IUPAC name is 2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid
PubChem CID107642603
Molecular FormulaC12H11ClN4O3S
Molecular Weight326.77 g/mol
Exact Mass326.02
IUPAC Name2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid
SMILESCCc1nnc(NC(=O)Nc2ccc(C(=O)O)c(Cl)c2)s1
InChIInChI=1S/C12H11ClN4O3S/c1-2-9-16-17-12(21-9)15-11(20)14-6-3-4-7(10(18)19)8(13)5-6/h3-5H,2H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyBTDCXUZCEJJWLX-UHFFFAOYSA-N
XLogP3.10
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 3238317
1-(2-chlorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 22430369
2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 54787210
1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea
CID 21008669
2-chloro-4-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]benzoic acid
CID 71916844
2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 143182996
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
CID 107642588
2-(3,4-dichlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1247271
2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 43515064
N-(4-chlorophenyl)-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1400163
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61399201
2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]furan-3-carboxylic acid
CID 19029457

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid (CID 107642603) is 2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid is CCc1nnc(NC(=O)Nc2ccc(C(=O)O)c(Cl)c2)s1.
What is the InChIKey of 2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid?
The InChIKey is BTDCXUZCEJJWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S/c1-2-9-16-17-12(21-9)15-11(20)14-6-3-4-7(10(18)19)8(13)5-6/h3-5H,2H2,1H3,(H,18,19)(H2,14,15,17,20).
What are the key properties of 2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid?
2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid has a molecular weight of 326.77 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 107642603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).