2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid

C13H12FN3O3S — CID 61465707

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid
SMILESCc1nc(NC(=O)Nc2cccc(F)c2C(=O)O)sc1C
InChIInChI=1S/C13H12FN3O3S/c1-6-7(2)21-13(15-6)17-12(20)16-9-5-3-4-8(14)10(9)11(18)19/h3-5H,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyALDIKQUPIIGTNG-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.24
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid

2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid (PubChem CID 61465707) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid
PubChem CID61465707
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid
SMILESCc1nc(NC(=O)Nc2cccc(F)c2C(=O)O)sc1C
InChIInChI=1S/C13H12FN3O3S/c1-6-7(2)21-13(15-6)17-12(20)16-9-5-3-4-8(14)10(9)11(18)19/h3-5H,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyALDIKQUPIIGTNG-UHFFFAOYSA-N
XLogP3.24
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid (CID 61465707) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid is Cc1nc(NC(=O)Nc2cccc(F)c2C(=O)O)sc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid?
The InChIKey is ALDIKQUPIIGTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-6-7(2)21-13(15-6)17-12(20)16-9-5-3-4-8(14)10(9)11(18)19/h3-5H,1-2H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid has a molecular weight of 309.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid is sourced from PubChem (CID 61465707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).