methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate

C23H18ClN3O3S — CID 132584877

IUPACmethyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C(=O)N(c2nccs2)C(/C=C/c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O3S/c1-30-21(28)15-19-22(29)27(23-25-13-14-31-23)20(12-7-16-5-3-2-4-6-16)26(19)18-10-8-17(24)9-11-18/h2-15,20H,1H3/b12-7+,19-15+
InChIKeySIWJRRYNMVTPJD-ATGUEWCNSA-N
MW451.94 g/mol
LogP4.75
Rot. Bonds5

About methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate

methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate (PubChem CID 132584877) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate
PubChem CID132584877
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC Namemethyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C(=O)N(c2nccs2)C(/C=C/c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O3S/c1-30-21(28)15-19-22(29)27(23-25-13-14-31-23)20(12-7-16-5-3-2-4-6-16)26(19)18-10-8-17(24)9-11-18/h2-15,20H,1H3/b12-7+,19-15+
InChIKeySIWJRRYNMVTPJD-ATGUEWCNSA-N
XLogP4.75
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate
CID 132584872
4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 6188993
methyl (2E)-2-[3-(4-chlorophenyl)-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]acetate
CID 6976743
dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate
CID 102336850
4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 4696258
2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 6189027
(5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 25439727
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 70574548
1,2-bis(4-chlorophenyl)-4-hydroxy-3-(1,3-thiazole-2-carbonyl)-2H-pyrrol-5-one
CID 3693538
4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 6189004
(5R)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41201572
2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 6189022

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate (CID 132584877) is methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate is COC(=O)/C=C1\C(=O)N(c2nccs2)C(/C=C/c2ccccc2)N1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate?
The InChIKey is SIWJRRYNMVTPJD-ATGUEWCNSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-30-21(28)15-19-22(29)27(23-25-13-14-31-23)20(12-7-16-5-3-2-4-6-16)26(19)18-10-8-17(24)9-11-18/h2-15,20H,1H3/b12-7+,19-15+.
What are the key properties of methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate?
methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate has a molecular weight of 451.94 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate is sourced from PubChem (CID 132584877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).