(E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide

C20H17N3O2S — CID 19227363

IUPAC(E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C(\C#N)C(=O)Nc1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C20H17N3O2S/c1-12-8-13(2)18-17(9-12)26-20(22-18)23-19(24)15(11-21)10-14-6-4-5-7-16(14)25-3/h4-10H,1-3H3,(H,22,23,24)/b15-10+
InChIKeyDSJTYSBEJFVXOC-XNTDXEJSSA-N
MW363.44 g/mol
LogP4.47
Rot. Bonds4

About (E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 19227363) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is (E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID19227363
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name(E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C(\C#N)C(=O)Nc1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C20H17N3O2S/c1-12-8-13(2)18-17(9-12)26-20(22-18)23-19(24)15(11-21)10-14-6-4-5-7-16(14)25-3/h4-10H,1-3H3,(H,22,23,24)/b15-10+
InChIKeyDSJTYSBEJFVXOC-XNTDXEJSSA-N
XLogP4.47
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19195587
(E)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19195581
(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 19174174
(E)-2-cyano-3-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 19175621
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
(E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 19212547
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19631072
(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2240913
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 19175490
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44885955
(E)-3-(2-chlorophenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7967386

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide (CID 19227363) is (E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C(\C#N)C(=O)Nc1nc2c(C)cc(C)cc2s1.
What is the InChIKey of (E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is DSJTYSBEJFVXOC-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-12-8-13(2)18-17(9-12)26-20(22-18)23-19(24)15(11-21)10-14-6-4-5-7-16(14)25-3/h4-10H,1-3H3,(H,22,23,24)/b15-10+.
What are the key properties of (E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 363.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19227363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).