[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate

C18H13F2N3O3S — CID 7477341

IUPAC[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ccccn1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C18H13F2N3O3S/c1-10(26-17(25)14-4-2-3-7-21-14)16(24)23-18-22-15(9-27-18)11-5-6-12(19)13(20)8-11/h2-10H,1H3,(H,22,23,24)/t10-/m0/s1
InChIKeyBKMDWNWRXCENEA-JTQLQIEISA-N
MW389.38 g/mol
LogP3.67
Rot. Bonds5

About [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate

[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate (PubChem CID 7477341) has the molecular formula C18H13F2N3O3S and a molecular weight of 389.38 g/mol. Its IUPAC name is [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
PubChem CID7477341
Molecular FormulaC18H13F2N3O3S
Molecular Weight389.38 g/mol
Exact Mass389.06
IUPAC Name[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ccccn1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C18H13F2N3O3S/c1-10(26-17(25)14-4-2-3-7-21-14)16(24)23-18-22-15(9-27-18)11-5-6-12(19)13(20)8-11/h2-10H,1H3,(H,22,23,24)/t10-/m0/s1
InChIKeyBKMDWNWRXCENEA-JTQLQIEISA-N
XLogP3.67
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate with MolForge

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Related Compounds

[1-[[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 4880900
[(4-Phenyl-1,3-thiazol-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2361839
[2-Oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2166024
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2447914
[2-Oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834111
4-(dimethoxymethyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 90683421
Pyridine-2-carboxylic acid thiazol-2-ylcarbamoylmethyl ester
CID 652523
2-Methyl-2H-pyrazole-3-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 652422
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2113807
[2-[[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2363253
Pyridine-2-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 3155677
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7477474

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate?
The IUPAC name of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate (CID 7477341) is [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate?
The canonical SMILES for [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate is C[C@H](OC(=O)c1ccccn1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate?
The InChIKey is BKMDWNWRXCENEA-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13F2N3O3S/c1-10(26-17(25)14-4-2-3-7-21-14)16(24)23-18-22-15(9-27-18)11-5-6-12(19)13(20)8-11/h2-10H,1H3,(H,22,23,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate?
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate has a molecular weight of 389.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate is sourced from PubChem (CID 7477341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).