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

C16H9ClN2O3S3 — CID 2747648

IUPAC5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H9ClN2O3S3/c17-10-1-4-12(5-2-10)24-13-6-3-11(19(21)22)7-9(13)8-14-15(20)18-16(23)25-14/h1-8H,(H,18,20,23)
InChIKeyRVEPOYQRHGOYMW-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.89
Rot. Bonds4

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

5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2747648) has the molecular formula C16H9ClN2O3S3 and a molecular weight of 408.91 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2747648
Molecular FormulaC16H9ClN2O3S3
Molecular Weight408.91 g/mol
Exact Mass407.95
IUPAC Name5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H9ClN2O3S3/c17-10-1-4-12(5-2-10)24-13-6-3-11(19(21)22)7-9(13)8-14-15(20)18-16(23)25-14/h1-8H,(H,18,20,23)
InChIKeyRVEPOYQRHGOYMW-UHFFFAOYSA-N
XLogP4.89
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.89
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

(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1238544
5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4303664
1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90714603
2-[4-nitro-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6141997
(5Z)-5-[[5-(oxidoamino)-2-phenylsulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143271271
(5Z)-5-[(2,5-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6243032
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379743
(5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271094
(5E)-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277650
5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139661577
5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895770

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2747648) is 5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RVEPOYQRHGOYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O3S3/c17-10-1-4-12(5-2-10)24-13-6-3-11(19(21)22)7-9(13)8-14-15(20)18-16(23)25-14/h1-8H,(H,18,20,23).
What are the key properties of 5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.91 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2747648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).