methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate

C19H19ClN2O4S3 — CID 87745941

IUPACmethyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(Sc1nc2cc(Cl)ccc2s1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C19H19ClN2O4S3/c1-5-22(28-19-21-16-9-13(20)6-7-17(16)27-19)29(24,25)14-8-11(2)12(3)15(10-14)18(23)26-4/h6-10H,5H2,1-4H3
InChIKeyCNJACXHWMCODCB-UHFFFAOYSA-N
MW471.03 g/mol
LogP5.07
Rot. Bonds6

About methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate

methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate (PubChem CID 87745941) has the molecular formula C19H19ClN2O4S3 and a molecular weight of 471.03 g/mol. Its IUPAC name is methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate
PubChem CID87745941
Molecular FormulaC19H19ClN2O4S3
Molecular Weight471.03 g/mol
Exact Mass470.02
IUPAC Namemethyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(Sc1nc2cc(Cl)ccc2s1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C19H19ClN2O4S3/c1-5-22(28-19-21-16-9-13(20)6-7-17(16)27-19)29(24,25)14-8-11(2)12(3)15(10-14)18(23)26-4/h6-10H,5H2,1-4H3
InChIKeyCNJACXHWMCODCB-UHFFFAOYSA-N
XLogP5.07
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.03
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate 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

methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87746792
methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate
CID 87746120
5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 87746324
methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
CID 69234072
methyl 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69236040
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69233929
5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid
CID 87614576
methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate
CID 87746454
methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 82667356
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 3978935
methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87745404

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate?
The IUPAC name of methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate (CID 87745941) is methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate?
The canonical SMILES for methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate is CCN(Sc1nc2cc(Cl)ccc2s1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate?
The InChIKey is CNJACXHWMCODCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S3/c1-5-22(28-19-21-16-9-13(20)6-7-17(16)27-19)29(24,25)14-8-11(2)12(3)15(10-14)18(23)26-4/h6-10H,5H2,1-4H3.
What are the key properties of methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate?
methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate has a molecular weight of 471.03 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate is sourced from PubChem (CID 87745941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).