(NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide

C13H13BrN2O3S2 — CID 6246576

IUPAC(NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
SMILESC=CCN1C(=O)C(C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O3S2/c1-3-8-16-12(17)9(2)20-13(16)15-21(18,19)11-6-4-10(14)5-7-11/h3-7,9H,1,8H2,2H3/b15-13+
InChIKeyIGJPZVRFJDYJPM-FYWRMAATSA-N
MW389.30 g/mol
LogP2.64
Rot. Bonds4

About (NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide

(NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide (PubChem CID 6246576) has the molecular formula C13H13BrN2O3S2 and a molecular weight of 389.30 g/mol. Its IUPAC name is (NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
PubChem CID6246576
Molecular FormulaC13H13BrN2O3S2
Molecular Weight389.30 g/mol
Exact Mass387.96
IUPAC Name(NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
SMILESC=CCN1C(=O)C(C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O3S2/c1-3-8-16-12(17)9(2)20-13(16)15-21(18,19)11-6-4-10(14)5-7-11/h3-7,9H,1,8H2,2H3/b15-13+
InChIKeyIGJPZVRFJDYJPM-FYWRMAATSA-N
XLogP2.64
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
The IUPAC name of (NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide (CID 6246576) is (NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide.
What is the SMILES notation for (NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
The canonical SMILES for (NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide is C=CCN1C(=O)C(C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
The InChIKey is IGJPZVRFJDYJPM-FYWRMAATSA-N. The full InChI is InChI=1S/C13H13BrN2O3S2/c1-3-8-16-12(17)9(2)20-13(16)15-21(18,19)11-6-4-10(14)5-7-11/h3-7,9H,1,8H2,2H3/b15-13+.
What are the key properties of (NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
(NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide has a molecular weight of 389.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 6246576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).