4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide

C20H17ClN2O3S2 — CID 3940172

IUPAC4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide
SMILESCCn1c(-c2c(C)oc3ccccc23)csc1=NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S2/c1-3-23-17(19-13(2)26-18-7-5-4-6-16(18)19)12-27-20(23)22-28(24,25)15-10-8-14(21)9-11-15/h4-12H,3H2,1-2H3
InChIKeyFJRJBVUXCICJGQ-UHFFFAOYSA-N
MW432.95 g/mol
LogP5.23
Rot. Bonds4

About 4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide

4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide (PubChem CID 3940172) has the molecular formula C20H17ClN2O3S2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide
PubChem CID3940172
Molecular FormulaC20H17ClN2O3S2
Molecular Weight432.95 g/mol
Exact Mass432.04
IUPAC Name4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide
SMILESCCn1c(-c2c(C)oc3ccccc23)csc1=NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S2/c1-3-23-17(19-13(2)26-18-7-5-4-6-16(18)19)12-27-20(23)22-28(24,25)15-10-8-14(21)9-11-15/h4-12H,3H2,1-2H3
InChIKeyFJRJBVUXCICJGQ-UHFFFAOYSA-N
XLogP5.23
TPSA64.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide (CID 3940172) is 4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide is CCn1c(-c2c(C)oc3ccccc23)csc1=NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide?
The InChIKey is FJRJBVUXCICJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S2/c1-3-23-17(19-13(2)26-18-7-5-4-6-16(18)19)12-27-20(23)22-28(24,25)15-10-8-14(21)9-11-15/h4-12H,3H2,1-2H3.
What are the key properties of 4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide?
4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide has a molecular weight of 432.95 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-ethyl-4-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 3940172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).