N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide

C18H15BrN2O2S2 — CID 1193138

IUPACN-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide
SMILESC=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15BrN2O2S2/c1-2-12-21-17(14-8-10-15(19)11-9-14)13-24-18(21)20-25(22,23)16-6-4-3-5-7-16/h2-11,13H,1,12H2
InChIKeyCNOMGLVIFRWFCV-UHFFFAOYSA-N
MW435.37 g/mol
LogP4.45
Rot. Bonds5

About N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide

N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide (PubChem CID 1193138) has the molecular formula C18H15BrN2O2S2 and a molecular weight of 435.37 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide
PubChem CID1193138
Molecular FormulaC18H15BrN2O2S2
Molecular Weight435.37 g/mol
Exact Mass433.98
IUPAC NameN-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide
SMILESC=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15BrN2O2S2/c1-2-12-21-17(14-8-10-15(19)11-9-14)13-24-18(21)20-25(22,23)16-6-4-3-5-7-16/h2-11,13H,1,12H2
InChIKeyCNOMGLVIFRWFCV-UHFFFAOYSA-N
XLogP4.45
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide (CID 1193138) is N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide is C=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
The InChIKey is CNOMGLVIFRWFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2S2/c1-2-12-21-17(14-8-10-15(19)11-9-14)13-24-18(21)20-25(22,23)16-6-4-3-5-7-16/h2-11,13H,1,12H2.
What are the key properties of N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide has a molecular weight of 435.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 1193138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).