(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C20H17N3O4S — CID 44885955

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C20H17N3O4S/c1-25-15-9-12(10-16(26-2)18(15)27-3)8-13(11-21)19(24)23-20-22-14-6-4-5-7-17(14)28-20/h4-10H,1-3H3,(H,22,23,24)/b13-8+
InChIKeyUPDVUKSIDFFCLM-MDWZMJQESA-N
MW395.44 g/mol
LogP3.87
Rot. Bonds6

About (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 44885955) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID44885955
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C20H17N3O4S/c1-25-15-9-12(10-16(26-2)18(15)27-3)8-13(11-21)19(24)23-20-22-14-6-4-5-7-17(14)28-20/h4-10H,1-3H3,(H,22,23,24)/b13-8+
InChIKeyUPDVUKSIDFFCLM-MDWZMJQESA-N
XLogP3.87
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 2787362
2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3932574
[4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 3974430
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 44885960
3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide
CID 75082550
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 19174174
3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1214164
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
(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)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409094

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 44885955) is (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2nc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is UPDVUKSIDFFCLM-MDWZMJQESA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-25-15-9-12(10-16(26-2)18(15)27-3)8-13(11-21)19(24)23-20-22-14-6-4-5-7-17(14)28-20/h4-10H,1-3H3,(H,22,23,24)/b13-8+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 395.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 44885955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).