[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate

C19H18N2O3S — CID 9060544

IUPAC[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
SMILESCc1csc([C@H](C#N)C(=O)COC(=O)Cc2ccc3c(c2)CCC3)n1
InChIInChI=1S/C19H18N2O3S/c1-12-11-25-19(21-12)16(9-20)17(22)10-24-18(23)8-13-5-6-14-3-2-4-15(14)7-13/h5-7,11,16H,2-4,8,10H2,1H3/t16-/m1/s1
InChIKeyWHPYGYNVGZBSRP-MRXNPFEDSA-N
MW354.43 g/mol
LogP2.90
Rot. Bonds6

About [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate (PubChem CID 9060544) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate.

Molecular Properties

Compound Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
PubChem CID9060544
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
SMILESCc1csc([C@H](C#N)C(=O)COC(=O)Cc2ccc3c(c2)CCC3)n1
InChIInChI=1S/C19H18N2O3S/c1-12-11-25-19(21-12)16(9-20)17(22)10-24-18(23)8-13-5-6-14-3-2-4-15(14)7-13/h5-7,11,16H,2-4,8,10H2,1H3/t16-/m1/s1
InChIKeyWHPYGYNVGZBSRP-MRXNPFEDSA-N
XLogP2.90
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 8941142
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8023785
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8951925
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8945915
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-benzylphenoxy)acetate
CID 40984805
[(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
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8023790
[(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] 3-methylbut-2-enoate
CID 8936558
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-phenylsulfanylpropanoate
CID 8938933
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-chlorophenoxy)acetate
CID 8940293

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate?
The IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate (CID 9060544) is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate.
What is the SMILES notation for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate?
The canonical SMILES for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate is Cc1csc([C@H](C#N)C(=O)COC(=O)Cc2ccc3c(c2)CCC3)n1.
What is the InChIKey of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate?
The InChIKey is WHPYGYNVGZBSRP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-12-11-25-19(21-12)16(9-20)17(22)10-24-18(23)8-13-5-6-14-3-2-4-15(14)7-13/h5-7,11,16H,2-4,8,10H2,1H3/t16-/m1/s1.
What are the key properties of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate?
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate has a molecular weight of 354.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2,3-dihydro-1H-inden-5-yl)acetate is sourced from PubChem (CID 9060544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).