methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate

C12H15NO2S — CID 142433681

IUPACmethyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(C(C)C)S2
InChIInChI=1S/C12H15NO2S/c1-8(2)13-7-10-9(12(14)15-3)5-4-6-11(10)16-13/h4-6,8H,7H2,1-3H3
InChIKeyYFKDSSBZYVHDIY-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.70
Rot. Bonds2

About methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate

methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate (PubChem CID 142433681) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate
PubChem CID142433681
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Namemethyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(C(C)C)S2
InChIInChI=1S/C12H15NO2S/c1-8(2)13-7-10-9(12(14)15-3)5-4-6-11(10)16-13/h4-6,8H,7H2,1-3H3
InChIKeyYFKDSSBZYVHDIY-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
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CID 124673429

Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate?
The IUPAC name of methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate (CID 142433681) is methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate.
What is the SMILES notation for methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate?
The canonical SMILES for methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate is COC(=O)c1cccc2c1CN(C(C)C)S2.
What is the InChIKey of methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate?
The InChIKey is YFKDSSBZYVHDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-8(2)13-7-10-9(12(14)15-3)5-4-6-11(10)16-13/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate?
methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate has a molecular weight of 237.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-yl-3H-1,2-benzothiazole-4-carboxylate is sourced from PubChem (CID 142433681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).