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

C12H11FN4O3S — CID 107642588

IUPAC4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
SMILESCCc1nnc(NC(=O)Nc2ccc(C(=O)O)cc2F)s1
InChIInChI=1S/C12H11FN4O3S/c1-2-9-16-17-12(21-9)15-11(20)14-8-4-3-6(10(18)19)5-7(8)13/h3-5H,2H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyJFLCJGIUJFXQBC-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.58
Rot. Bonds4

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

4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid (PubChem CID 107642588) has the molecular formula C12H11FN4O3S and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
PubChem CID107642588
Molecular FormulaC12H11FN4O3S
Molecular Weight310.31 g/mol
Exact Mass310.05
IUPAC Name4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
SMILESCCc1nnc(NC(=O)Nc2ccc(C(=O)O)cc2F)s1
InChIInChI=1S/C12H11FN4O3S/c1-2-9-16-17-12(21-9)15-11(20)14-8-4-3-6(10(18)19)5-7(8)13/h3-5H,2H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyJFLCJGIUJFXQBC-UHFFFAOYSA-N
XLogP2.58
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-{[(2E)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]amino}-3-oxopropanoyl)amino]benzoic acid
CID 658432
2-[2-(5-Isobutyl-[1,3,4]thiadiazol-2-ylcarbamoyl)-acetylamino]-benzoic acid
CID 1931569
4-[[2-[[5-(3-Methylanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]amino]benzoic acid
CID 2490212
4-[[2-[[5-(4-Ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2568254
2-[(3-Oxo-3-{[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]amino}propanoyl)amino]benzoic acid
CID 660565
2-[2-(5-Propyl-[1,3,4]thiadiazol-2-ylcarbamoyl)-acetylamino]-benzoic acid
CID 678089
2-[2-(5-Butyl-[1,3,4]thiadiazol-2-ylcarbamoyl)-acetylamino]-benzoic acid
CID 1900317
4-[[5-[3-(Trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid
CID 44561791
Ethyl 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate
CID 46701248
Ethyl 4-[[5-(3,4,5-trifluoro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate
CID 135519411
Ethyl 4-[[4-oxo-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoyl]amino]benzoate
CID 3952391
4-[(4,5-Dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
CID 63189852

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid (CID 107642588) is 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid is CCc1nnc(NC(=O)Nc2ccc(C(=O)O)cc2F)s1.
What is the InChIKey of 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid?
The InChIKey is JFLCJGIUJFXQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3S/c1-2-9-16-17-12(21-9)15-11(20)14-8-4-3-6(10(18)19)5-7(8)13/h3-5H,2H2,1H3,(H,18,19)(H2,14,15,17,20).
What are the key properties of 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid?
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 107642588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).