ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate

C15H15ClFN3O3S2 — CID 90241658

IUPACethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1cnc(NC(=O)c2nc(Cl)ccc2F)s1
InChIInChI=1S/C15H15ClFN3O3S2/c1-4-23-13(22)15(2,3)25-10-7-18-14(24-10)20-12(21)11-8(17)5-6-9(16)19-11/h5-7H,4H2,1-3H3,(H,18,20,21)
InChIKeyATHYSNIMBDBKAX-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.02
Rot. Bonds6

About ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate

ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate (PubChem CID 90241658) has the molecular formula C15H15ClFN3O3S2 and a molecular weight of 403.89 g/mol. Its IUPAC name is ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate
PubChem CID90241658
Molecular FormulaC15H15ClFN3O3S2
Molecular Weight403.89 g/mol
Exact Mass403.02
IUPAC Nameethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1cnc(NC(=O)c2nc(Cl)ccc2F)s1
InChIInChI=1S/C15H15ClFN3O3S2/c1-4-23-13(22)15(2,3)25-10-7-18-14(24-10)20-12(21)11-8(17)5-6-9(16)19-11/h5-7H,4H2,1-3H3,(H,18,20,21)
InChIKeyATHYSNIMBDBKAX-UHFFFAOYSA-N
XLogP4.02
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 137412735
ethyl 2-(5-chlorothiophen-2-yl)sulfanyl-2-methylpropanoate
CID 11715914
ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
CID 116853899
ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate
CID 142636857
ethyl 2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]propanoate
CID 178130924
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-ethoxybenzamide
CID 3391293
diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate
CID 86725111
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 24989697
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 4046117
ethyl 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 54138651
ethyl 2-[(2-hydroxybenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 57394846

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate (CID 90241658) is ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1cnc(NC(=O)c2nc(Cl)ccc2F)s1.
What is the InChIKey of ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is ATHYSNIMBDBKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O3S2/c1-4-23-13(22)15(2,3)25-10-7-18-14(24-10)20-12(21)11-8(17)5-6-9(16)19-11/h5-7H,4H2,1-3H3,(H,18,20,21).
What are the key properties of ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate?
ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 403.89 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(6-chloro-3-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 90241658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).