2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate

C27H30N4O4S — CID 16682517

IUPAC2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
InChIInChI=1S/C27H30N4O4S/c1-5-31(6-2)13-14-35-27(32)19-7-10-22(11-8-19)29-17-21(16-28)26-30-23(18-36-26)20-9-12-24(33-3)25(15-20)34-4/h7-12,15,17-18,29H,5-6,13-14H2,1-4H3/b21-17-
InChIKeyVOMJABLLAXJBNQ-FXBPSFAMSA-N
MW506.63 g/mol
LogP5.30
Rot. Bonds12

About 2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate

2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (PubChem CID 16682517) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
PubChem CID16682517
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
InChIInChI=1S/C27H30N4O4S/c1-5-31(6-2)13-14-35-27(32)19-7-10-22(11-8-19)29-17-21(16-28)26-30-23(18-36-26)20-9-12-24(33-3)25(15-20)34-4/h7-12,15,17-18,29H,5-6,13-14H2,1-4H3/b21-17-
InChIKeyVOMJABLLAXJBNQ-FXBPSFAMSA-N
XLogP5.30
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (CID 16682517) is 2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?
The InChIKey is VOMJABLLAXJBNQ-FXBPSFAMSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-5-31(6-2)13-14-35-27(32)19-7-10-22(11-8-19)29-17-21(16-28)26-30-23(18-36-26)20-9-12-24(33-3)25(15-20)34-4/h7-12,15,17-18,29H,5-6,13-14H2,1-4H3/b21-17-.
What are the key properties of 2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?
2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate has a molecular weight of 506.63 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[(Z)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate is sourced from PubChem (CID 16682517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).