N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide

C17H10ClN3O4S2 — CID 4067376

IUPACN-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide
SMILESO=C(NN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10ClN3O4S2/c18-12-5-1-10(2-6-12)9-14-16(23)20(17(26)27-14)19-15(22)11-3-7-13(8-4-11)21(24)25/h1-9H,(H,19,22)
InChIKeyBCOMEHOHSQBSNB-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.79
Rot. Bonds4

About N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide

N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide (PubChem CID 4067376) has the molecular formula C17H10ClN3O4S2 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide
PubChem CID4067376
Molecular FormulaC17H10ClN3O4S2
Molecular Weight419.87 g/mol
Exact Mass418.98
IUPAC NameN-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide
SMILESO=C(NN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10ClN3O4S2/c18-12-5-1-10(2-6-12)9-14-16(23)20(17(26)27-14)19-15(22)11-3-7-13(8-4-11)21(24)25/h1-9H,(H,19,22)
InChIKeyBCOMEHOHSQBSNB-UHFFFAOYSA-N
XLogP3.79
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.79
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

4-nitro-N-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6348711
4-nitro-N-[(5E)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6382848
4-nitro-N-[(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6085098
4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126336733
4-nitro-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 18880480
4-chloro-N-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126334692
N-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 2852049
4-chloro-N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126339643
4-chloro-N-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200495
4-tert-butyl-N-[5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 71952533
methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2884630
4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4229633

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide (CID 4067376) is N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide is O=C(NN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide?
The InChIKey is BCOMEHOHSQBSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O4S2/c18-12-5-1-10(2-6-12)9-14-16(23)20(17(26)27-14)19-15(22)11-3-7-13(8-4-11)21(24)25/h1-9H,(H,19,22).
What are the key properties of N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide?
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide has a molecular weight of 419.87 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 4067376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).