propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate

C12H13NO2S — CID 135395328

IUPACpropan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OC(C)C)ccc2s1
InChIInChI=1S/C12H13NO2S/c1-7(2)15-12(14)9-4-5-11-10(6-9)13-8(3)16-11/h4-7H,1-3H3
InChIKeyOJGPAEJNQZQNSZ-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.17
Rot. Bonds2

About propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate

propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate (PubChem CID 135395328) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate
PubChem CID135395328
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namepropan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OC(C)C)ccc2s1
InChIInChI=1S/C12H13NO2S/c1-7(2)15-12(14)9-4-5-11-10(6-9)13-8(3)16-11/h4-7H,1-3H3
InChIKeyOJGPAEJNQZQNSZ-UHFFFAOYSA-N
XLogP3.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate (CID 135395328) is propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate is Cc1nc2cc(C(=O)OC(C)C)ccc2s1.
What is the InChIKey of propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate?
The InChIKey is OJGPAEJNQZQNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-7(2)15-12(14)9-4-5-11-10(6-9)13-8(3)16-11/h4-7H,1-3H3.
What are the key properties of propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate?
propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 135395328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).