ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate

C19H17Cl2NO2S — CID 142371310

IUPACethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(C1=CCCC=C1)c1csc(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C19H17Cl2NO2S/c1-2-24-19(23)17(12-6-4-3-5-7-12)16-11-25-18(22-16)14-9-8-13(20)10-15(14)21/h4,6-11,17H,2-3,5H2,1H3
InChIKeyWKSAWAUVPNPFNQ-UHFFFAOYSA-N
MW394.32 g/mol
LogP6.04
Rot. Bonds5

About ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate

ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 142371310) has the molecular formula C19H17Cl2NO2S and a molecular weight of 394.32 g/mol. Its IUPAC name is ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate
PubChem CID142371310
Molecular FormulaC19H17Cl2NO2S
Molecular Weight394.32 g/mol
Exact Mass393.04
IUPAC Nameethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(C1=CCCC=C1)c1csc(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C19H17Cl2NO2S/c1-2-24-19(23)17(12-6-4-3-5-7-12)16-11-25-18(22-16)14-9-8-13(20)10-15(14)21/h4,6-11,17H,2-3,5H2,1H3
InChIKeyWKSAWAUVPNPFNQ-UHFFFAOYSA-N
XLogP6.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate (CID 142371310) is ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate is CCOC(=O)C(C1=CCCC=C1)c1csc(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is WKSAWAUVPNPFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO2S/c1-2-24-19(23)17(12-6-4-3-5-7-12)16-11-25-18(22-16)14-9-8-13(20)10-15(14)21/h4,6-11,17H,2-3,5H2,1H3.
What are the key properties of ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate?
ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 394.32 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 142371310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).