dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate

C24H22N2O6S — CID 24592836

IUPACdimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2cccc(OCc3csc(C)n3)c2)cc(C(=O)OC)c1
InChIInChI=1S/C24H22N2O6S/c1-15-25-20(14-33-15)13-32-21-6-4-5-16(9-21)7-8-22(27)26-19-11-17(23(28)30-2)10-18(12-19)24(29)31-3/h4-12,14H,13H2,1-3H3,(H,26,27)/b8-7+
InChIKeyNPEKLSWCZVAHHF-BQYQJAHWSA-N
MW466.52 g/mol
LogP4.26
Rot. Bonds8

About dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 24592836) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
PubChem CID24592836
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Namedimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2cccc(OCc3csc(C)n3)c2)cc(C(=O)OC)c1
InChIInChI=1S/C24H22N2O6S/c1-15-25-20(14-33-15)13-32-21-6-4-5-16(9-21)7-8-22(27)26-19-11-17(23(28)30-2)10-18(12-19)24(29)31-3/h4-12,14H,13H2,1-3H3,(H,26,27)/b8-7+
InChIKeyNPEKLSWCZVAHHF-BQYQJAHWSA-N
XLogP4.26
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590459
(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24593016
(E)-N-(2,4-difluorophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591141
(E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26017218
N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 76879803
(E)-N-(4-methyl-2-oxochromen-7-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16594577
(E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24596647
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 16590226
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 46571641
N-(4-methylcyclohexyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 74300519
4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 60617387

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate (CID 24592836) is dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)/C=C/c2cccc(OCc3csc(C)n3)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is NPEKLSWCZVAHHF-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-15-25-20(14-33-15)13-32-21-6-4-5-16(9-21)7-8-22(27)26-19-11-17(23(28)30-2)10-18(12-19)24(29)31-3/h4-12,14H,13H2,1-3H3,(H,26,27)/b8-7+.
What are the key properties of dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 466.52 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 24592836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).