(5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one

C26H20N4OS — CID 54612721

IUPAC(5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/C=C/c2ccccc2)S/C(=N\c2ccccc2)N1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C26H20N4OS/c31-25-23(17-9-12-19-10-3-1-4-11-19)32-26(27-20-13-5-2-6-14-20)30(25)18-24-28-21-15-7-8-16-22(21)29-24/h1-17H,18H2,(H,28,29)/b12-9+,23-17-,27-26-
InChIKeyFCOYGWMVLQFRTR-UURWTJHISA-N
MW436.54 g/mol
LogP5.92
Rot. Bonds5

About (5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one

(5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one (PubChem CID 54612721) has the molecular formula C26H20N4OS and a molecular weight of 436.54 g/mol. Its IUPAC name is (5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
PubChem CID54612721
Molecular FormulaC26H20N4OS
Molecular Weight436.54 g/mol
Exact Mass436.14
IUPAC Name(5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/C=C/c2ccccc2)S/C(=N\c2ccccc2)N1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C26H20N4OS/c31-25-23(17-9-12-19-10-3-1-4-11-19)32-26(27-20-13-5-2-6-14-20)30(25)18-24-28-21-15-7-8-16-22(21)29-24/h1-17H,18H2,(H,28,29)/b12-9+,23-17-,27-26-
InChIKeyFCOYGWMVLQFRTR-UURWTJHISA-N
XLogP5.92
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(diethylaminomethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 6366658
4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 3948441
5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4629427
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6283091
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one
CID 3098353
2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392748
(5E)-3-benzyl-5-[(2-chlorophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5290213
N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6227086
3-(furan-2-ylmethyl)-5-[(4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5035491
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,2,4-triazol-4-yl)acetamide
CID 1383559

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one (CID 54612721) is (5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/C=C/c2ccccc2)S/C(=N\c2ccccc2)N1Cc1nc2ccccc2[nH]1.
What is the InChIKey of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one?
The InChIKey is FCOYGWMVLQFRTR-UURWTJHISA-N. The full InChI is InChI=1S/C26H20N4OS/c31-25-23(17-9-12-19-10-3-1-4-11-19)32-26(27-20-13-5-2-6-14-20)30(25)18-24-28-21-15-7-8-16-22(21)29-24/h1-17H,18H2,(H,28,29)/b12-9+,23-17-,27-26-.
What are the key properties of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one?
(5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one has a molecular weight of 436.54 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 54612721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).