1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

C15H13BrN2O5S2 — CID 18527897

IUPAC1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESC/C=C/c1ccc(Br)c([N+](=O)[O-])c1.C=C1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C9H8BrNO2.C6H5NO3S2/c1-2-3-7-4-5-8(10)9(6-7)11(12)13;1-3-5(10)7(2-4(8)9)6(11)12-3/h2-6H,1H3;1-2H2,(H,8,9)/b3-2+;
InChIKeyKRAUMGDEKRSHKB-SQQVDAMQSA-N
MW445.32 g/mol
LogP3.84
Rot. Bonds4

About 1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (PubChem CID 18527897) has the molecular formula C15H13BrN2O5S2 and a molecular weight of 445.32 g/mol. Its IUPAC name is 1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.

Molecular Properties

Compound Name1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
PubChem CID18527897
Molecular FormulaC15H13BrN2O5S2
Molecular Weight445.32 g/mol
Exact Mass443.94
IUPAC Name1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESC/C=C/c1ccc(Br)c([N+](=O)[O-])c1.C=C1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C9H8BrNO2.C6H5NO3S2/c1-2-3-7-4-5-8(10)9(6-7)11(12)13;1-3-5(10)7(2-4(8)9)6(11)12-3/h2-6H,1H3;1-2H2,(H,8,9)/b3-2+;
InChIKeyKRAUMGDEKRSHKB-SQQVDAMQSA-N
XLogP3.84
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.84
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'}

Analyze 1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 4055233
2-[5-[(4-hydroxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854268
2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18774124
(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride
CID 91687058
2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 7122442
1-bromo-4-(3-bromo-2-methylprop-1-enyl)-2-nitrobenzene
CID 79322182
sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 58798324
2-nitro-4-[(E)-prop-1-enyl]phenol
CID 163947820
2-[(5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126335027
2-[5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2875494
2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126356304
5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126204188

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The IUPAC name of 1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (CID 18527897) is 1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.
What is the SMILES notation for 1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The canonical SMILES for 1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is C/C=C/c1ccc(Br)c([N+](=O)[O-])c1.C=C1SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The InChIKey is KRAUMGDEKRSHKB-SQQVDAMQSA-N. The full InChI is InChI=1S/C9H8BrNO2.C6H5NO3S2/c1-2-3-7-4-5-8(10)9(6-7)11(12)13;1-3-5(10)7(2-4(8)9)6(11)12-3/h2-6H,1H3;1-2H2,(H,8,9)/b3-2+;.
What are the key properties of 1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid has a molecular weight of 445.32 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is sourced from PubChem (CID 18527897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).