(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C23H21N3O3S — CID 8838852

IUPAC(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)ccc1OCC#N
InChIInChI=1S/C23H21N3O3S/c1-15-4-5-16(2)18(12-15)19-14-30-23(25-19)26-22(27)9-7-17-6-8-20(29-11-10-24)21(13-17)28-3/h4-9,12-14H,11H2,1-3H3,(H,25,26,27)/b9-7+
InChIKeyCHCNXGLESRQPOR-VQHVLOKHSA-N
MW419.51 g/mol
LogP4.99
Rot. Bonds7

About (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 8838852) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID8838852
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)ccc1OCC#N
InChIInChI=1S/C23H21N3O3S/c1-15-4-5-16(2)18(12-15)19-14-30-23(25-19)26-22(27)9-7-17-6-8-20(29-11-10-24)21(13-17)28-3/h4-9,12-14H,11H2,1-3H3,(H,25,26,27)/b9-7+
InChIKeyCHCNXGLESRQPOR-VQHVLOKHSA-N
XLogP4.99
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.99
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-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 30725863
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3461741
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495594
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 26683538
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 5253857
(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19195464
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19212203
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 4074908
(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 9335137
3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4086189
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 60575311

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 8838852) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is CHCNXGLESRQPOR-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-15-4-5-16(2)18(12-15)19-14-30-23(25-19)26-22(27)9-7-17-6-8-20(29-11-10-24)21(13-17)28-3/h4-9,12-14H,11H2,1-3H3,(H,25,26,27)/b9-7+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 419.51 g/mol, XLogP of 4.99, 7 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-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 8838852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).