(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H15N3OS2 — CID 164609953

IUPAC(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O)cc1
InChIInChI=1S/C19H15N3OS2/c1-12-6-8-13(9-7-12)10-16-18(23)22(19(24)25-16)11-17-20-14-4-2-3-5-15(14)21-17/h2-10H,11H2,1H3,(H,20,21)/b16-10-
InChIKeyOHGHEVRHZMVUFF-YBEGLDIGSA-N
MW365.48 g/mol
LogP4.27
Rot. Bonds3

About (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 164609953) has the molecular formula C19H15N3OS2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID164609953
Molecular FormulaC19H15N3OS2
Molecular Weight365.48 g/mol
Exact Mass365.07
IUPAC Name(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O)cc1
InChIInChI=1S/C19H15N3OS2/c1-12-6-8-13(9-7-12)10-16-18(23)22(19(24)25-16)11-17-20-14-4-2-3-5-15(14)21-17/h2-10H,11H2,1H3,(H,20,21)/b16-10-
InChIKeyOHGHEVRHZMVUFF-YBEGLDIGSA-N
XLogP4.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046883
N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetohydrazide
CID 4756791
5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5221372
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2272196
5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2894096
6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 4758922
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[4-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072651

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 164609953) is (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2\SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O)cc1.
What is the InChIKey of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OHGHEVRHZMVUFF-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H15N3OS2/c1-12-6-8-13(9-7-12)10-16-18(23)22(19(24)25-16)11-17-20-14-4-2-3-5-15(14)21-17/h2-10H,11H2,1H3,(H,20,21)/b16-10-.
What are the key properties of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 365.48 g/mol, XLogP of 4.27, 3 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)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 164609953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).