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

C17H11ClN2O3S2 — CID 1334980

IUPAC3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc([N+](=O)[O-])ccc2Cl)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H11ClN2O3S2/c18-14-7-6-13(20(22)23)8-12(14)9-15-16(21)19(17(24)25-15)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyZINMHTPBJNZXPT-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.65
Rot. Bonds4

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

3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1334980) has the molecular formula C17H11ClN2O3S2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1334980
Molecular FormulaC17H11ClN2O3S2
Molecular Weight390.87 g/mol
Exact Mass389.99
IUPAC Name3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc([N+](=O)[O-])ccc2Cl)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H11ClN2O3S2/c18-14-7-6-13(20(22)23)8-12(14)9-15-16(21)19(17(24)25-15)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyZINMHTPBJNZXPT-UHFFFAOYSA-N
XLogP4.65
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-benzyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1375827
3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870415
(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6523041
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126207781
(5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2205727
(5Z)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2205728
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513785
(5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352543
5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3758578
3-[(4-methylphenyl)methyl]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926271
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 3579915
(5E)-3-benzyl-5-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773053

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1334980) is 3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc([N+](=O)[O-])ccc2Cl)SC(=S)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZINMHTPBJNZXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3S2/c18-14-7-6-13(20(22)23)8-12(14)9-15-16(21)19(17(24)25-15)10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 390.87 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1334980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).