methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate

C19H19N3O4S — CID 139218440

IUPACmethyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate
SMILESC=CC/N=C1\SC(=O)/C(=C\C(=O)OC)N1/N=C/C=C/c1ccccc1OC
InChIInChI=1S/C19H19N3O4S/c1-4-11-20-19-22(15(18(24)27-19)13-17(23)26-3)21-12-7-9-14-8-5-6-10-16(14)25-2/h4-10,12-13H,1,11H2,2-3H3/b9-7+,15-13+,20-19-,21-12+
InChIKeyGGPUTLOPXFBFNK-CPOVIBHGSA-N
MW385.45 g/mol
LogP2.87
Rot. Bonds7

About methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate

methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate (PubChem CID 139218440) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate
PubChem CID139218440
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate
SMILESC=CC/N=C1\SC(=O)/C(=C\C(=O)OC)N1/N=C/C=C/c1ccccc1OC
InChIInChI=1S/C19H19N3O4S/c1-4-11-20-19-22(15(18(24)27-19)13-17(23)26-3)21-12-7-9-14-8-5-6-10-16(14)25-2/h4-10,12-13H,1,11H2,2-3H3/b9-7+,15-13+,20-19-,21-12+
InChIKeyGGPUTLOPXFBFNK-CPOVIBHGSA-N
XLogP2.87
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate
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(5R)-5-ethyl-3-[[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-methylimidazolidine-2,4-dione
CID 129421603
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
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1-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]imidazolidine-2,4-dione
CID 18280814
1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one
CID 140987321
4-chloro-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]benzamide
CID 6899373
(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
CID 6233109
(E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
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N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657
6-amino-1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-methylpyridin-2-one
CID 9024552
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate (CID 139218440) is methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate is C=CC/N=C1\SC(=O)/C(=C\C(=O)OC)N1/N=C/C=C/c1ccccc1OC.
What is the InChIKey of methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate?
The InChIKey is GGPUTLOPXFBFNK-CPOVIBHGSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-4-11-20-19-22(15(18(24)27-19)13-17(23)26-3)21-12-7-9-14-8-5-6-10-16(14)25-2/h4-10,12-13H,1,11H2,2-3H3/b9-7+,15-13+,20-19-,21-12+.
What are the key properties of methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate?
methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate has a molecular weight of 385.45 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate is sourced from PubChem (CID 139218440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).