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

C17H18N2O4S2 — CID 2861101

IUPAC3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1C=C1SC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H18N2O4S2/c1-23-14-8-7-13(19(21)22)9-11(14)10-15-16(20)18(17(24)25-15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
InChIKeyABMSBMIEMBTDEY-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.14
Rot. Bonds4

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

3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2861101) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2861101
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1C=C1SC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H18N2O4S2/c1-23-14-8-7-13(19(21)22)9-11(14)10-15-16(20)18(17(24)25-15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
InChIKeyABMSBMIEMBTDEY-UHFFFAOYSA-N
XLogP4.14
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.14
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

3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3958799
(5Z)-3-cyclohexyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336694
[4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate
CID 2892294
(5Z)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205634
(5Z)-3-cyclohexyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357375
(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341907
N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 124555558
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947603
3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2859853
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346106
(5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870401
(5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 88875261

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2861101) is 3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc([N+](=O)[O-])cc1C=C1SC(=S)N(C2CCCCC2)C1=O.
What is the InChIKey of 3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ABMSBMIEMBTDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-23-14-8-7-13(19(21)22)9-11(14)10-15-16(20)18(17(24)25-15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3.
What are the key properties of 3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 378.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2861101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).