methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate

C13H15NO4S2 — CID 115629693

IUPACmethyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C13H15NO4S2/c1-9(7-13(15)18-2)20(16,17)8-12-14-10-5-3-4-6-11(10)19-12/h3-6,9H,7-8H2,1-2H3
InChIKeyFUNJAQLKONVXRH-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.16
Rot. Bonds5

About methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate

methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate (PubChem CID 115629693) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate
PubChem CID115629693
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Namemethyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C13H15NO4S2/c1-9(7-13(15)18-2)20(16,17)8-12-14-10-5-3-4-6-11(10)19-12/h3-6,9H,7-8H2,1-2H3
InChIKeyFUNJAQLKONVXRH-UHFFFAOYSA-N
XLogP2.16
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate 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 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate
CID 102543994
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate
CID 113236827
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520110
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1-methoxypropan-2-yl)acetamide
CID 51144184
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate?
The IUPAC name of methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate (CID 115629693) is methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate.
What is the SMILES notation for methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate?
The canonical SMILES for methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate is COC(=O)CC(C)S(=O)(=O)Cc1nc2ccccc2s1.
What is the InChIKey of methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate?
The InChIKey is FUNJAQLKONVXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S2/c1-9(7-13(15)18-2)20(16,17)8-12-14-10-5-3-4-6-11(10)19-12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate?
methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate has a molecular weight of 313.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate is sourced from PubChem (CID 115629693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).