(NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide

C21H17BrN2O3S2 — CID 6151998

IUPAC(NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide
SMILESC=CCn1c(-c2c(C)oc3ccccc23)cs/c1=N/S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O3S2/c1-3-12-24-18(20-14(2)27-19-7-5-4-6-17(19)20)13-28-21(24)23-29(25,26)16-10-8-15(22)9-11-16/h3-11,13H,1,12H2,2H3/b23-21+
InChIKeyMIZFASQCMQMGJH-XTQSDGFTSA-N
MW489.42 g/mol
LogP5.51
Rot. Bonds5

About (NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide

(NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide (PubChem CID 6151998) has the molecular formula C21H17BrN2O3S2 and a molecular weight of 489.42 g/mol. Its IUPAC name is (NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide
PubChem CID6151998
Molecular FormulaC21H17BrN2O3S2
Molecular Weight489.42 g/mol
Exact Mass487.99
IUPAC Name(NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide
SMILESC=CCn1c(-c2c(C)oc3ccccc23)cs/c1=N/S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O3S2/c1-3-12-24-18(20-14(2)27-19-7-5-4-6-17(19)20)13-28-21(24)23-29(25,26)16-10-8-15(22)9-11-16/h3-11,13H,1,12H2,2H3/b23-21+
InChIKeyMIZFASQCMQMGJH-XTQSDGFTSA-N
XLogP5.51
TPSA64.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide (CID 6151998) is (NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide is C=CCn1c(-c2c(C)oc3ccccc23)cs/c1=N/S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
The InChIKey is MIZFASQCMQMGJH-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H17BrN2O3S2/c1-3-12-24-18(20-14(2)27-19-7-5-4-6-17(19)20)13-28-21(24)23-29(25,26)16-10-8-15(22)9-11-16/h3-11,13H,1,12H2,2H3/b23-21+.
What are the key properties of (NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
(NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide has a molecular weight of 489.42 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 6151998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).