[4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate

C23H21N3O6S — CID 3974430

IUPAC[4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
SMILESCCOc1ccc2nc(NC(=O)C(C#N)=Cc3cc(OC)c(OC(C)=O)c(OC)c3)sc2c1
InChIInChI=1S/C23H21N3O6S/c1-5-31-16-6-7-17-20(11-16)33-23(25-17)26-22(28)15(12-24)8-14-9-18(29-3)21(32-13(2)27)19(10-14)30-4/h6-11H,5H2,1-4H3,(H,25,26,28)
InChIKeyWDTCPWPKQZFDAW-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.18
Rot. Bonds8

About [4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate

[4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 3974430) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is [4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
PubChem CID3974430
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name[4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
SMILESCCOc1ccc2nc(NC(=O)C(C#N)=Cc3cc(OC)c(OC(C)=O)c(OC)c3)sc2c1
InChIInChI=1S/C23H21N3O6S/c1-5-31-16-6-7-17-20(11-16)33-23(25-17)26-22(28)15(12-24)8-14-9-18(29-3)21(32-13(2)27)19(10-14)30-4/h6-11H,5H2,1-4H3,(H,25,26,28)
InChIKeyWDTCPWPKQZFDAW-UHFFFAOYSA-N
XLogP4.18
TPSA119.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3932574
(E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6176259
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44885955
3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1214164
N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 2787362
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 1091092
[4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 6176374
(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 19174174
(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916228

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate (CID 3974430) is [4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate is CCOc1ccc2nc(NC(=O)C(C#N)=Cc3cc(OC)c(OC(C)=O)c(OC)c3)sc2c1.
What is the InChIKey of [4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is WDTCPWPKQZFDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-5-31-16-6-7-17-20(11-16)33-23(25-17)26-22(28)15(12-24)8-14-9-18(29-3)21(32-13(2)27)19(10-14)30-4/h6-11H,5H2,1-4H3,(H,25,26,28).
What are the key properties of [4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
[4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 467.50 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 3974430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).