methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate

C15H15NO2S — CID 80556455

IUPACmethyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc3c(s2)CCCC3)c1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)11-6-4-5-10(9-11)14-16-12-7-2-3-8-13(12)19-14/h4-6,9H,2-3,7-8H2,1H3
InChIKeyNWWIODWOLUOMQI-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.48
Rot. Bonds2

About methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate

methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate (PubChem CID 80556455) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate
PubChem CID80556455
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Namemethyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc3c(s2)CCCC3)c1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)11-6-4-5-10(9-11)14-16-12-7-2-3-8-13(12)19-14/h4-6,9H,2-3,7-8H2,1H3
InChIKeyNWWIODWOLUOMQI-UHFFFAOYSA-N
XLogP3.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate 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 3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
CID 80556382
methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 113203096
methyl 3-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzoate
CID 79036936
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate
CID 58138527
methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate
CID 19969910
methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate
CID 59755909
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate
CID 80555016
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 95907167
tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate
CID 58470192

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate (CID 80556455) is methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate is COC(=O)c1cccc(-c2nc3c(s2)CCCC3)c1.
What is the InChIKey of methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate?
The InChIKey is NWWIODWOLUOMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-18-15(17)11-6-4-5-10(9-11)14-16-12-7-2-3-8-13(12)19-14/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate?
methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate has a molecular weight of 273.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 80556455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).