(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C20H17N3O3S — CID 6213032

IUPAC(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc3ccc(C)cc3s2)ccc1OCC#N
InChIInChI=1S/C20H17N3O3S/c1-13-3-6-15-18(11-13)27-20(22-15)23-19(24)8-5-14-4-7-16(26-10-9-21)17(12-14)25-2/h3-8,11-12H,10H2,1-2H3,(H,22,23,24)/b8-5+
InChIKeySYCDRRVNLKGOCV-VMPITWQZSA-N
MW379.44 g/mol
LogP4.17
Rot. Bonds6

About (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 6213032) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID6213032
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc3ccc(C)cc3s2)ccc1OCC#N
InChIInChI=1S/C20H17N3O3S/c1-13-3-6-15-18(11-13)27-20(22-15)23-19(24)8-5-14-4-7-16(26-10-9-21)17(12-14)25-2/h3-8,11-12H,10H2,1-2H3,(H,22,23,24)/b8-5+
InChIKeySYCDRRVNLKGOCV-VMPITWQZSA-N
XLogP4.17
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495594
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 8838852
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 26683538
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212097
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 55515246
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4575832
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 60575311
(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 19226879

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 6213032) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc3ccc(C)cc3s2)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is SYCDRRVNLKGOCV-VMPITWQZSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-13-3-6-15-18(11-13)27-20(22-15)23-19(24)8-5-14-4-7-16(26-10-9-21)17(12-14)25-2/h3-8,11-12H,10H2,1-2H3,(H,22,23,24)/b8-5+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 379.44 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 6213032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).