(5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

C22H14ClN3O2S3 — CID 137162385

IUPAC(5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2ccc(Sc3nc4ccccc4s3)o2)S1
InChIInChI=1S/C22H14ClN3O2S3/c1-12-10-13(23)6-8-15(12)24-21-26-20(27)18(29-21)11-14-7-9-19(28-14)31-22-25-16-4-2-3-5-17(16)30-22/h2-11H,1H3,(H,24,26,27)/b18-11-
InChIKeyNCJHEZWMJNBIAH-WQRHYEAKSA-N
MW484.03 g/mol
LogP6.89
Rot. Bonds4

About (5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137162385) has the molecular formula C22H14ClN3O2S3 and a molecular weight of 484.03 g/mol. Its IUPAC name is (5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137162385
Molecular FormulaC22H14ClN3O2S3
Molecular Weight484.03 g/mol
Exact Mass482.99
IUPAC Name(5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2ccc(Sc3nc4ccccc4s3)o2)S1
InChIInChI=1S/C22H14ClN3O2S3/c1-12-10-13(23)6-8-15(12)24-21-26-20(27)18(29-21)11-14-7-9-19(28-14)31-22-25-16-4-2-3-5-17(16)30-22/h2-11H,1H3,(H,24,26,27)/b18-11-
InChIKeyNCJHEZWMJNBIAH-WQRHYEAKSA-N
XLogP6.89
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.03
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one with MolForge

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Related Compounds

2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 137035902
2-[2-[5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 137035886
(5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137036173
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135844429
2-[5-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137140580
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137162292
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135437461
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089507
(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135696917
3-[[(5Z)-5-[[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 137035842
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135521826
(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135563085

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137162385) is (5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2ccc(Sc3nc4ccccc4s3)o2)S1.
What is the InChIKey of (5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is NCJHEZWMJNBIAH-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H14ClN3O2S3/c1-12-10-13(23)6-8-15(12)24-21-26-20(27)18(29-21)11-14-7-9-19(28-14)31-22-25-16-4-2-3-5-17(16)30-22/h2-11H,1H3,(H,24,26,27)/b18-11-.
What are the key properties of (5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 484.03 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137162385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).