ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate

C17H18FN3O3S — CID 1198322

IUPACethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)Nc2cccc(F)c2)C2CC2)n1
InChIInChI=1S/C17H18FN3O3S/c1-2-24-16(22)14-10-25-15(20-14)9-21(13-6-7-13)17(23)19-12-5-3-4-11(18)8-12/h3-5,8,10,13H,2,6-7,9H2,1H3,(H,19,23)
InChIKeyZBHUUPUCNXTSJE-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.66
Rot. Bonds6

About ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 1198322) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID1198322
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Nameethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)Nc2cccc(F)c2)C2CC2)n1
InChIInChI=1S/C17H18FN3O3S/c1-2-24-16(22)14-10-25-15(20-14)9-21(13-6-7-13)17(23)19-12-5-3-4-11(18)8-12/h3-5,8,10,13H,2,6-7,9H2,1H3,(H,19,23)
InChIKeyZBHUUPUCNXTSJE-UHFFFAOYSA-N
XLogP3.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[cyclopropyl-[(2,6-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198331
ethyl 2-[[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198335
ethyl 2-[[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198455
ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198204
ethyl 2-[[cyclohexyl-(3-fluorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196722
methyl 2-[[cyclohexyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766896
ethyl 2-[[cyclopropyl-[(2,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198329
methyl 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196527
ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198299
methyl 2-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196511
ethyl 2-[[cyclopropyl-(4-phenylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3933971
ethyl 4-[(3-fluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 1198322) is ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(C(=O)Nc2cccc(F)c2)C2CC2)n1.
What is the InChIKey of ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZBHUUPUCNXTSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-2-24-16(22)14-10-25-15(20-14)9-21(13-6-7-13)17(23)19-12-5-3-4-11(18)8-12/h3-5,8,10,13H,2,6-7,9H2,1H3,(H,19,23).
What are the key properties of ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1198322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).