[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid

C13H11F2N3O4S — CID 18550113

IUPAC[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid
SMILESCc1cc(F)c(COc2nsc(NC(=O)O)c2C(N)=O)cc1F
InChIInChI=1S/C13H11F2N3O4S/c1-5-2-8(15)6(3-7(5)14)4-22-11-9(10(16)19)12(23-18-11)17-13(20)21/h2-3,17H,4H2,1H3,(H2,16,19)(H,20,21)
InChIKeyCNAJTMWXNOUDJB-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.50
Rot. Bonds5

About [4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid

[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid (PubChem CID 18550113) has the molecular formula C13H11F2N3O4S and a molecular weight of 343.31 g/mol. Its IUPAC name is [4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid
PubChem CID18550113
Molecular FormulaC13H11F2N3O4S
Molecular Weight343.31 g/mol
Exact Mass343.04
IUPAC Name[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid
SMILESCc1cc(F)c(COc2nsc(NC(=O)O)c2C(N)=O)cc1F
InChIInChI=1S/C13H11F2N3O4S/c1-5-2-8(15)6(3-7(5)14)4-22-11-9(10(16)19)12(23-18-11)17-13(20)21/h2-3,17H,4H2,1H3,(H2,16,19)(H,20,21)
InChIKeyCNAJTMWXNOUDJB-UHFFFAOYSA-N
XLogP2.50
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54485579
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54545788
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550931
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54355050
5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 68509451
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 18550120
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 18550100
phenyl N-[4-carbamoyl-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamate
CID 11384589
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54215356
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550389
3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54031562
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54354550

Frequently Asked Questions

What is the IUPAC name of [4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid?
The IUPAC name of [4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid (CID 18550113) is [4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid.
What is the SMILES notation for [4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid?
The canonical SMILES for [4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid is Cc1cc(F)c(COc2nsc(NC(=O)O)c2C(N)=O)cc1F.
What is the InChIKey of [4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid?
The InChIKey is CNAJTMWXNOUDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O4S/c1-5-2-8(15)6(3-7(5)14)4-22-11-9(10(16)19)12(23-18-11)17-13(20)21/h2-3,17H,4H2,1H3,(H2,16,19)(H,20,21).
What are the key properties of [4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid?
[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid has a molecular weight of 343.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid is sourced from PubChem (CID 18550113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).