N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide

C16H14BrClN2O3S2 — CID 40892005

IUPACN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C16H14BrClN2O3S2/c1-23-9-8-20-14-7-2-11(17)10-15(14)24-16(20)19-25(21,22)13-5-3-12(18)4-6-13/h2-7,10H,8-9H2,1H3
InChIKeyRJPVMEPMBQIRGO-UHFFFAOYSA-N
MW461.79 g/mol
LogP4.05
Rot. Bonds5

About N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide

N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide (PubChem CID 40892005) has the molecular formula C16H14BrClN2O3S2 and a molecular weight of 461.79 g/mol. Its IUPAC name is N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide
PubChem CID40892005
Molecular FormulaC16H14BrClN2O3S2
Molecular Weight461.79 g/mol
Exact Mass459.93
IUPAC NameN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C16H14BrClN2O3S2/c1-23-9-8-20-14-7-2-11(17)10-15(14)24-16(20)19-25(21,22)13-5-3-12(18)4-6-13/h2-7,10H,8-9H2,1H3
InChIKeyRJPVMEPMBQIRGO-UHFFFAOYSA-N
XLogP4.05
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.79
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide 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

(NZ)-4-chloro-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937639
(NZ)-4-chloro-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937642
(NZ)-4-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937747
(NZ)-N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-chlorobenzenesulfonamide
CID 16937597
ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892001
(NZ)-4-methoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937438
4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892013
4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892187
(NZ)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937336
(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide
CID 16937445
N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40891760
(NZ)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937341

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide (CID 40892005) is N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide is COCCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cc(Br)ccc21.
What is the InChIKey of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide?
The InChIKey is RJPVMEPMBQIRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O3S2/c1-23-9-8-20-14-7-2-11(17)10-15(14)24-16(20)19-25(21,22)13-5-3-12(18)4-6-13/h2-7,10H,8-9H2,1H3.
What are the key properties of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide?
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide has a molecular weight of 461.79 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 40892005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).