5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C12H9F2N3O3S — CID 60868660

IUPAC5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)Nc2ccc(F)cc2F)c1C(=O)O
InChIInChI=1S/C12H9F2N3O3S/c1-5-9(11(18)19)10(21-17-5)16-12(20)15-8-3-2-6(13)4-7(8)14/h2-4H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyKUIMILPTXWXGEY-UHFFFAOYSA-N
MW313.29 g/mol
LogP3.07
Rot. Bonds3

About 5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60868660) has the molecular formula C12H9F2N3O3S and a molecular weight of 313.29 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60868660
Molecular FormulaC12H9F2N3O3S
Molecular Weight313.29 g/mol
Exact Mass313.03
IUPAC Name5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)Nc2ccc(F)cc2F)c1C(=O)O
InChIInChI=1S/C12H9F2N3O3S/c1-5-9(11(18)19)10(21-17-5)16-12(20)15-8-3-2-6(13)4-7(8)14/h2-4H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyKUIMILPTXWXGEY-UHFFFAOYSA-N
XLogP3.07
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60868660) is 5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)Nc2ccc(F)cc2F)c1C(=O)O.
What is the InChIKey of 5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is KUIMILPTXWXGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3S/c1-5-9(11(18)19)10(21-17-5)16-12(20)15-8-3-2-6(13)4-7(8)14/h2-4H,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 313.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenyl)carbamoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60868660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).