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

C16H8ClN3O5S2 — CID 6513785

IUPAC(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cc([N+](=O)[O-])ccc2Cl)SC(=S)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H8ClN3O5S2/c17-13-5-4-12(20(24)25)6-9(13)7-14-15(21)18(16(26)27-14)10-2-1-3-11(8-10)19(22)23/h1-8H/b14-7-
InChIKeyXIZLVRCUKBVCTK-AUWJEWJLSA-N
MW421.84 g/mol
LogP4.56
Rot. Bonds4

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

(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6513785) has the molecular formula C16H8ClN3O5S2 and a molecular weight of 421.84 g/mol. Its IUPAC name is (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6513785
Molecular FormulaC16H8ClN3O5S2
Molecular Weight421.84 g/mol
Exact Mass420.96
IUPAC Name(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cc([N+](=O)[O-])ccc2Cl)SC(=S)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H8ClN3O5S2/c17-13-5-4-12(20(24)25)6-9(13)7-14-15(21)18(16(26)27-14)10-2-1-3-11(8-10)19(22)23/h1-8H/b14-7-
InChIKeyXIZLVRCUKBVCTK-AUWJEWJLSA-N
XLogP4.56
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353524
3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048294
3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5169974
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713749
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18774029
5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2866084
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6517555
5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3558513
(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124646429
(5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871213
2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
CID 2261942
5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2921697

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6513785) is (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc([N+](=O)[O-])ccc2Cl)SC(=S)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XIZLVRCUKBVCTK-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H8ClN3O5S2/c17-13-5-4-12(20(24)25)6-9(13)7-14-15(21)18(16(26)27-14)10-2-1-3-11(8-10)19(22)23/h1-8H/b14-7-.
What are the key properties of (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 421.84 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6513785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).