[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate

C18H14N4O3S2 — CID 8918747

IUPAC[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
SMILESCc1csc([C@H](C#N)C(=O)COC(=O)Cc2csc(-c3cccnc3)n2)n1
InChIInChI=1S/C18H14N4O3S2/c1-11-9-26-18(21-11)14(6-19)15(23)8-25-16(24)5-13-10-27-17(22-13)12-3-2-4-20-7-12/h2-4,7,9-10,14H,5,8H2,1H3/t14-/m1/s1
InChIKeyOYESUXHVJYRQFS-CQSZACIVSA-N
MW398.47 g/mol
LogP2.93
Rot. Bonds7

About [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate (PubChem CID 8918747) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
PubChem CID8918747
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
SMILESCc1csc([C@H](C#N)C(=O)COC(=O)Cc2csc(-c3cccnc3)n2)n1
InChIInChI=1S/C18H14N4O3S2/c1-11-9-26-18(21-11)14(6-19)15(23)8-25-16(24)5-13-10-27-17(22-13)12-3-2-4-20-7-12/h2-4,7,9-10,14H,5,8H2,1H3/t14-/m1/s1
InChIKeyOYESUXHVJYRQFS-CQSZACIVSA-N
XLogP2.93
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 9060544
(2-oxo-2-thiophen-2-ylethyl) 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919072
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8920169
benzyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918530
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724410
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(3-chlorophenoxy)acetate
CID 8955278
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-chlorophenoxy)acetate
CID 8940293
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-phenylsulfanylpropanoate
CID 8938933
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 40620903
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8952432
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-benzylphenoxy)acetate
CID 40984805

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate (CID 8918747) is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate is Cc1csc([C@H](C#N)C(=O)COC(=O)Cc2csc(-c3cccnc3)n2)n1.
What is the InChIKey of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is OYESUXHVJYRQFS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-11-9-26-18(21-11)14(6-19)15(23)8-25-16(24)5-13-10-27-17(22-13)12-3-2-4-20-7-12/h2-4,7,9-10,14H,5,8H2,1H3/t14-/m1/s1.
What are the key properties of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 398.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 8918747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).