ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate

C20H15Cl2N3O4S — CID 10412096

IUPACethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C(C#N)C1(C#N)c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2N3O4S/c1-2-29-19(26)15(10-23)20(12-24)14-5-3-4-6-18(14)30(27,28)25(20)11-13-7-8-16(21)17(22)9-13/h3-9,15H,2,11H2,1H3
InChIKeyUSLVRDRXQPRKJY-UHFFFAOYSA-N
MW464.33 g/mol
LogP3.62
Rot. Bonds5

About ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate

ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate (PubChem CID 10412096) has the molecular formula C20H15Cl2N3O4S and a molecular weight of 464.33 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate
PubChem CID10412096
Molecular FormulaC20H15Cl2N3O4S
Molecular Weight464.33 g/mol
Exact Mass463.02
IUPAC Nameethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C(C#N)C1(C#N)c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2N3O4S/c1-2-29-19(26)15(10-23)20(12-24)14-5-3-4-6-18(14)30(27,28)25(20)11-13-7-8-16(21)17(22)9-13/h3-9,15H,2,11H2,1H3
InChIKeyUSLVRDRXQPRKJY-UHFFFAOYSA-N
XLogP3.62
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate
CID 10314762
ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate
CID 11740184
2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid
CID 10042089
ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate
CID 154142826
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
3-[(3,4-dichlorophenyl)methyl]-1H-benzimidazol-2-one;ethyl propanoate
CID 70551057
ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
CID 131847806
ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22603402
ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
CID 1380820
ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate
CID 18402082
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592
ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate
CID 54680389

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate (CID 10412096) is ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate is CCOC(=O)C(C#N)C1(C#N)c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate?
The InChIKey is USLVRDRXQPRKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4S/c1-2-29-19(26)15(10-23)20(12-24)14-5-3-4-6-18(14)30(27,28)25(20)11-13-7-8-16(21)17(22)9-13/h3-9,15H,2,11H2,1H3.
What are the key properties of ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate?
ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate has a molecular weight of 464.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 10412096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).