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

C17H10BrN3O3S2 — CID 122713359

IUPAC(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc([N+](=O)[O-])c2)SC(=S)N1/N=C/c1ccc(Br)cc1
InChIInChI=1S/C17H10BrN3O3S2/c18-13-6-4-11(5-7-13)10-19-20-16(22)15(26-17(20)25)9-12-2-1-3-14(8-12)21(23)24/h1-10H/b15-9+,19-10+
InChIKeyUMUSJKLJRBDUAB-MPGSNBGNSA-N
MW448.32 g/mol
LogP4.59
Rot. Bonds4

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

(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713359) has the molecular formula C17H10BrN3O3S2 and a molecular weight of 448.32 g/mol. Its IUPAC name is (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713359
Molecular FormulaC17H10BrN3O3S2
Molecular Weight448.32 g/mol
Exact Mass446.93
IUPAC Name(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc([N+](=O)[O-])c2)SC(=S)N1/N=C/c1ccc(Br)cc1
InChIInChI=1S/C17H10BrN3O3S2/c18-13-6-4-11(5-7-13)10-19-20-16(22)15(26-17(20)25)9-12-2-1-3-14(8-12)21(23)24/h1-10H/b15-9+,19-10+
InChIKeyUMUSJKLJRBDUAB-MPGSNBGNSA-N
XLogP4.59
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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'}

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Related Compounds

(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713494
(5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713505
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713367
(5E)-5-benzylidene-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120217
4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 122713204
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120164
(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713093
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6512745
3-(benzylideneamino)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3495094
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713359) is (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccc([N+](=O)[O-])c2)SC(=S)N1/N=C/c1ccc(Br)cc1.
What is the InChIKey of (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UMUSJKLJRBDUAB-MPGSNBGNSA-N. The full InChI is InChI=1S/C17H10BrN3O3S2/c18-13-6-4-11(5-7-13)10-19-20-16(22)15(26-17(20)25)9-12-2-1-3-14(8-12)21(23)24/h1-10H/b15-9+,19-10+.
What are the key properties of (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 448.32 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).