(5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one

C22H16N6O2S2 — CID 137036107

IUPAC(5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c1
InChIInChI=1S/C22H16N6O2S2/c1-14-6-5-7-15(12-14)23-21-24-20(29)18(31-21)13-17-10-11-19(30-17)32-22-25-26-27-28(22)16-8-3-2-4-9-16/h2-13H,1H3,(H,23,24,29)/b18-13-
InChIKeyRVUHTJMPPYAWHS-AQTBWJFISA-N
MW460.54 g/mol
LogP4.61
Rot. Bonds5

About (5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137036107) has the molecular formula C22H16N6O2S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137036107
Molecular FormulaC22H16N6O2S2
Molecular Weight460.54 g/mol
Exact Mass460.08
IUPAC Name(5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c1
InChIInChI=1S/C22H16N6O2S2/c1-14-6-5-7-15(12-14)23-21-24-20(29)18(31-21)13-17-10-11-19(30-17)32-22-25-26-27-28(22)16-8-3-2-4-9-16/h2-13H,1H3,(H,23,24,29)/b18-13-
InChIKeyRVUHTJMPPYAWHS-AQTBWJFISA-N
XLogP4.61
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(5Z)-5-[(5-iodofuran-2-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137044398
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137035869
5-benzylidene-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135516156
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135437461
1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3116899
2-(3-methylphenyl)imino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486627
(5Z)-2-phenylimino-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135810675
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136699
(E)-1-[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5347293
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
4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137044182
5-[(1-methylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135491642

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137036107) is (5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c1.
What is the InChIKey of (5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is RVUHTJMPPYAWHS-AQTBWJFISA-N. The full InChI is InChI=1S/C22H16N6O2S2/c1-14-6-5-7-15(12-14)23-21-24-20(29)18(31-21)13-17-10-11-19(30-17)32-22-25-26-27-28(22)16-8-3-2-4-9-16/h2-13H,1H3,(H,23,24,29)/b18-13-.
What are the key properties of (5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 460.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-methylphenyl)imino-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137036107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).