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

C16H16N2O3S3 — CID 4303664

IUPAC5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc([N+](=O)[O-])ccc1SC1CCCCC1
InChIInChI=1S/C16H16N2O3S3/c19-15-14(24-16(22)17-15)9-10-8-11(18(20)21)6-7-13(10)23-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,17,19,22)
InChIKeyXIYMFINBWDHZFP-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.51
Rot. Bonds4

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

5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4303664) has the molecular formula C16H16N2O3S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is 5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4303664
Molecular FormulaC16H16N2O3S3
Molecular Weight380.52 g/mol
Exact Mass380.03
IUPAC Name5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc([N+](=O)[O-])ccc1SC1CCCCC1
InChIInChI=1S/C16H16N2O3S3/c19-15-14(24-16(22)17-15)9-10-8-11(18(20)21)6-7-13(10)23-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,17,19,22)
InChIKeyXIYMFINBWDHZFP-UHFFFAOYSA-N
XLogP4.51
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
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

5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2747648
2-[4-nitro-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6141997
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
(5E)-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277650
(5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271094
5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895770
(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377409
(5Z)-5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2180029
(5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354293
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379743
N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619322
2-cyclopentylsulfanyl-5-nitrobenzamide
CID 84594639

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4303664) is 5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1cc([N+](=O)[O-])ccc1SC1CCCCC1.
What is the InChIKey of 5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XIYMFINBWDHZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S3/c19-15-14(24-16(22)17-15)9-10-8-11(18(20)21)6-7-13(10)23-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,17,19,22).
What are the key properties of 5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 380.52 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4303664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).