(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C21H20N2O3S — CID 14003546

IUPAC(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2sc(Nc3ccc(OC)cc3)nc2C)cc1
InChIInChI=1S/C21H20N2O3S/c1-14-20(19(24)13-6-15-4-9-17(25-2)10-5-15)27-21(22-14)23-16-7-11-18(26-3)12-8-16/h4-13H,1-3H3,(H,22,23)/b13-6+
InChIKeyRLYMHXSBXHLHCB-AWNIVKPZSA-N
MW380.47 g/mol
LogP5.11
Rot. Bonds7

About (E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 14003546) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID14003546
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2sc(Nc3ccc(OC)cc3)nc2C)cc1
InChIInChI=1S/C21H20N2O3S/c1-14-20(19(24)13-6-15-4-9-17(25-2)10-5-15)27-21(22-14)23-16-7-11-18(26-3)12-8-16/h4-13H,1-3H3,(H,22,23)/b13-6+
InChIKeyRLYMHXSBXHLHCB-AWNIVKPZSA-N
XLogP5.11
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.11
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)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 52946930
(E)-3-(4-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 169042141
4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
CID 75176671
1-[2-(4-hydroxyanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 169101363
N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
CID 6034064
4-ethyl-2-(4-methoxyanilino)-1,3-thiazole-5-carboxylic acid
CID 82065160
methyl 2-(3-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916420
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
CID 3004253
2-(4-fluoroanilino)-N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 30142312
N-(4-methoxyphenyl)-4-methyl-2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide
CID 53200115
4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid
CID 80569518

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 14003546) is (E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2sc(Nc3ccc(OC)cc3)nc2C)cc1.
What is the InChIKey of (E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RLYMHXSBXHLHCB-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14-20(19(24)13-6-15-4-9-17(25-2)10-5-15)27-21(22-14)23-16-7-11-18(26-3)12-8-16/h4-13H,1-3H3,(H,22,23)/b13-6+.
What are the key properties of (E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 380.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 14003546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).