[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C18H15ClN2O5S — CID 8654752

IUPAC[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCc1csc([C@H](C#N)C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)n1
InChIInChI=1S/C18H15ClN2O5S/c1-10-9-27-17(21-10)12(7-20)14(22)8-26-18(23)11-5-13(19)16-15(6-11)24-3-2-4-25-16/h5-6,9,12H,2-4,8H2,1H3/t12-/m1/s1
InChIKeyIZQGFCAUGPOVJY-GFCCVEGCSA-N
MW406.85 g/mol
LogP3.30
Rot. Bonds5

About [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 8654752) has the molecular formula C18H15ClN2O5S and a molecular weight of 406.85 g/mol. Its IUPAC name is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID8654752
Molecular FormulaC18H15ClN2O5S
Molecular Weight406.85 g/mol
Exact Mass406.04
IUPAC Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCc1csc([C@H](C#N)C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)n1
InChIInChI=1S/C18H15ClN2O5S/c1-10-9-27-17(21-10)12(7-20)14(22)8-26-18(23)11-5-13(19)16-15(6-11)24-3-2-4-25-16/h5-6,9,12H,2-4,8H2,1H3/t12-/m1/s1
InChIKeyIZQGFCAUGPOVJY-GFCCVEGCSA-N
XLogP3.30
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

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] 3,4,5-trichloropyridine-2-carboxylate
CID 8010174
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-chloro-2-fluorobenzoate
CID 8619860
(2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8821635
(2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 96541175
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate
CID 8876280
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330663
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 40620903
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552445
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 41071855
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 8654752) is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is Cc1csc([C@H](C#N)C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)n1.
What is the InChIKey of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is IZQGFCAUGPOVJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15ClN2O5S/c1-10-9-27-17(21-10)12(7-20)14(22)8-26-18(23)11-5-13(19)16-15(6-11)24-3-2-4-25-16/h5-6,9,12H,2-4,8H2,1H3/t12-/m1/s1.
What are the key properties of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 406.85 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 8654752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).