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

C17H11ClN2O3S2 — CID 6523041

IUPAC(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H11ClN2O3S2/c18-13-7-6-12(8-14(13)20(22)23)9-15-16(21)19(17(24)25-15)10-11-4-2-1-3-5-11/h1-9H,10H2/b15-9-
InChIKeyGRQDLTRHEJQBRL-DHDCSXOGSA-N
MW390.87 g/mol
LogP4.65
Rot. Bonds4

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

(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6523041) has the molecular formula C17H11ClN2O3S2 and a molecular weight of 390.87 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6523041
Molecular FormulaC17H11ClN2O3S2
Molecular Weight390.87 g/mol
Exact Mass389.99
IUPAC Name(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H11ClN2O3S2/c18-13-7-6-12(8-14(13)20(22)23)9-15-16(21)19(17(24)25-15)10-11-4-2-1-3-5-11/h1-9H,10H2/b15-9-
InChIKeyGRQDLTRHEJQBRL-DHDCSXOGSA-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-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334980
4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 2285965
(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126175274
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1320424
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338954
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2890783
3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870415
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912238
(5E)-3-benzyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17132063
[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 73403755

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6523041) is (5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GRQDLTRHEJQBRL-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H11ClN2O3S2/c18-13-7-6-12(8-14(13)20(22)23)9-15-16(21)19(17(24)25-15)10-11-4-2-1-3-5-11/h1-9H,10H2/b15-9-.
What are the key properties of (5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[(4-chloro-3-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 (5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6523041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).