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

C18H13N3O2S — CID 2787362

IUPACN-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H13N3O2S/c1-23-14-8-6-12(7-9-14)10-13(11-19)17(22)21-18-20-15-4-2-3-5-16(15)24-18/h2-10H,1H3,(H,20,21,22)
InChIKeyZEIRWRVJCUGRMB-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.85
Rot. Bonds4

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

N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 2787362) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID2787362
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H13N3O2S/c1-23-14-8-6-12(7-9-14)10-13(11-19)17(22)21-18-20-15-4-2-3-5-16(15)24-18/h2-10H,1H3,(H,20,21,22)
InChIKeyZEIRWRVJCUGRMB-UHFFFAOYSA-N
XLogP3.85
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.85
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-(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
(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
(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 19174174
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 2357989
2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3932574
(E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 1143604
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 170910227
(E)-2-cyano-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19195501
(E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6176259

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide (CID 2787362) is N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=C(C#N)C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is ZEIRWRVJCUGRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-23-14-8-6-12(7-9-14)10-13(11-19)17(22)21-18-20-15-4-2-3-5-16(15)24-18/h2-10H,1H3,(H,20,21,22).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 335.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2787362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).