methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate

C16H14N2O3S2 — CID 142887497

IUPACmethyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)Nc1ccc2sc(C)nc2c1
InChIInChI=1S/C16H14N2O3S2/c1-10-17-13-9-11(7-8-14(13)22-10)18-23(20)15-6-4-3-5-12(15)16(19)21-2/h3-9,18H,1-2H3
InChIKeyNHARQFQJPRTVFZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.53
Rot. Bonds4

About methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate

methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate (PubChem CID 142887497) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate
PubChem CID142887497
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Namemethyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)Nc1ccc2sc(C)nc2c1
InChIInChI=1S/C16H14N2O3S2/c1-10-17-13-9-11(7-8-14(13)22-10)18-23(20)15-6-4-3-5-12(15)16(19)21-2/h3-9,18H,1-2H3
InChIKeyNHARQFQJPRTVFZ-UHFFFAOYSA-N
XLogP3.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate?
The IUPAC name of methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate (CID 142887497) is methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate.
What is the SMILES notation for methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate?
The canonical SMILES for methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate is COC(=O)c1ccccc1S(=O)Nc1ccc2sc(C)nc2c1.
What is the InChIKey of methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate?
The InChIKey is NHARQFQJPRTVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-10-17-13-9-11(7-8-14(13)22-10)18-23(20)15-6-4-3-5-12(15)16(19)21-2/h3-9,18H,1-2H3.
What are the key properties of methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate?
methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate has a molecular weight of 346.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-1,3-benzothiazol-5-yl)sulfinamoyl]benzoate is sourced from PubChem (CID 142887497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).