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

C18H15N3O3S2 — CID 35864042

IUPAC(5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCNc1ccc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3S2/c1-11-3-6-13(7-4-11)20-17(22)16(26-18(20)25)10-12-5-8-14(19-2)15(9-12)21(23)24/h3-10,19H,1-2H3/b16-10-
InChIKeyRITKYUZTUAXWEI-YBEGLDIGSA-N
MW385.47 g/mol
LogP4.35
Rot. Bonds4

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

(5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 35864042) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID35864042
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name(5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCNc1ccc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3S2/c1-11-3-6-13(7-4-11)20-17(22)16(26-18(20)25)10-12-5-8-14(19-2)15(9-12)21(23)24/h3-10,19H,1-2H3/b16-10-
InChIKeyRITKYUZTUAXWEI-YBEGLDIGSA-N
XLogP4.35
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.35
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-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2190283
(5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6007340
5-[(4-methyl-3-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914061
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 6995932
(5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6525548
4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232
N-[4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 34886353
(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356414
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388
(5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 46742291
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 35864042) is (5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CNc1ccc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RITKYUZTUAXWEI-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-11-3-6-13(7-4-11)20-17(22)16(26-18(20)25)10-12-5-8-14(19-2)15(9-12)21(23)24/h3-10,19H,1-2H3/b16-10-.
What are the key properties of (5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 35864042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).