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

C18H13BrN2O5S2 — CID 2271094

IUPAC(5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc([N+](=O)[O-])ccc1OCCOc1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O5S2/c19-12-1-4-14(5-2-12)25-7-8-26-15-6-3-13(21(23)24)9-11(15)10-16-17(22)20-18(27)28-16/h1-6,9-10H,7-8H2,(H,20,22,27)/b16-10-
InChIKeyBDRWKIOJKJOYEO-YBEGLDIGSA-N
MW481.35 g/mol
LogP4.30
Rot. Bonds7

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

(5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2271094) has the molecular formula C18H13BrN2O5S2 and a molecular weight of 481.35 g/mol. Its IUPAC name is (5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2271094
Molecular FormulaC18H13BrN2O5S2
Molecular Weight481.35 g/mol
Exact Mass479.94
IUPAC Name(5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc([N+](=O)[O-])ccc1OCCOc1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O5S2/c19-12-1-4-14(5-2-12)25-7-8-26-15-6-3-13(21(23)24)9-11(15)10-16-17(22)20-18(27)28-16/h1-6,9-10H,7-8H2,(H,20,22,27)/b16-10-
InChIKeyBDRWKIOJKJOYEO-YBEGLDIGSA-N
XLogP4.30
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

(5E)-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277650
(5Z)-5-[[5-bromo-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294050
2-[4-nitro-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6141997
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929744
5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895770
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-nitrophenyl)acetamide
CID 18808555
(5Z)-5-[[5-chloro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2290961
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511998
(5Z)-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2272454
5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76609137
1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 4613385
3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4269751

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2271094) is (5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cc([N+](=O)[O-])ccc1OCCOc1ccc(Br)cc1.
What is the InChIKey of (5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BDRWKIOJKJOYEO-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H13BrN2O5S2/c19-12-1-4-14(5-2-12)25-7-8-26-15-6-3-13(21(23)24)9-11(15)10-16-17(22)20-18(27)28-16/h1-6,9-10H,7-8H2,(H,20,22,27)/b16-10-.
What are the key properties of (5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 481.35 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2271094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).