(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C15H8ClN3O3S2 — CID 18170822

IUPAC(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1c1cccnc1
InChIInChI=1S/C15H8ClN3O3S2/c16-11-4-3-9(6-12(11)19(21)22)7-13-14(20)18(15(23)24-13)10-2-1-5-17-8-10/h1-8H/b13-7-
InChIKeyJJNFIIBVOQHZBF-QPEQYQDCSA-N
MW377.83 g/mol
LogP4.05
Rot. Bonds3

About (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18170822) has the molecular formula C15H8ClN3O3S2 and a molecular weight of 377.83 g/mol. Its IUPAC name is (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18170822
Molecular FormulaC15H8ClN3O3S2
Molecular Weight377.83 g/mol
Exact Mass376.97
IUPAC Name(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1c1cccnc1
InChIInChI=1S/C15H8ClN3O3S2/c16-11-4-3-9(6-12(11)19(21)22)7-13-14(20)18(15(23)24-13)10-2-1-5-17-8-10/h1-8H/b13-7-
InChIKeyJJNFIIBVOQHZBF-QPEQYQDCSA-N
XLogP4.05
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6525548
(5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870277
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388
3-pyridin-3-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3334762
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338954
2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 6995932
(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356414
3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5169974
5-[(4-methyl-3-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914061
(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6523041
(5Z)-5-[(4-ethylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7516014
(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552125

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18170822) is (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1c1cccnc1.
What is the InChIKey of (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JJNFIIBVOQHZBF-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H8ClN3O3S2/c16-11-4-3-9(6-12(11)19(21)22)7-13-14(20)18(15(23)24-13)10-2-1-5-17-8-10/h1-8H/b13-7-.
What are the key properties of (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 377.83 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18170822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).