methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate

C17H17FN2O3S — CID 96514564

IUPACmethyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1)c1ncc(C(=O)OC)s1
InChIInChI=1S/C17H17FN2O3S/c1-3-20(17-19-9-14(24-17)16(22)23-2)15(21)13-8-12(13)10-4-6-11(18)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3/t12-,13+/m0/s1
InChIKeyRAPYKIUSSJOQDN-QWHCGFSZSA-N
MW348.40 g/mol
LogP3.23
Rot. Bonds5

About methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 96514564) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID96514564
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Namemethyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1)c1ncc(C(=O)OC)s1
InChIInChI=1S/C17H17FN2O3S/c1-3-20(17-19-9-14(24-17)16(22)23-2)15(21)13-8-12(13)10-4-6-11(18)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3/t12-,13+/m0/s1
InChIKeyRAPYKIUSSJOQDN-QWHCGFSZSA-N
XLogP3.23
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate (CID 96514564) is methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate is CCN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1)c1ncc(C(=O)OC)s1.
What is the InChIKey of methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is RAPYKIUSSJOQDN-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-3-20(17-19-9-14(24-17)16(22)23-2)15(21)13-8-12(13)10-4-6-11(18)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethyl-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 96514564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).