2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one

C12H15NO2S — CID 116727535

IUPAC2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCOC(c1nc2c(s1)CCCC2=O)C1CC1
InChIInChI=1S/C12H15NO2S/c1-15-11(7-5-6-7)12-13-10-8(14)3-2-4-9(10)16-12/h7,11H,2-6H2,1H3
InChIKeyGTLDJSDDPPVVLY-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.76
Rot. Bonds3

About 2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 116727535) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID116727535
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCOC(c1nc2c(s1)CCCC2=O)C1CC1
InChIInChI=1S/C12H15NO2S/c1-15-11(7-5-6-7)12-13-10-8(14)3-2-4-9(10)16-12/h7,11H,2-6H2,1H3
InChIKeyGTLDJSDDPPVVLY-UHFFFAOYSA-N
XLogP2.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 116727535) is 2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is COC(c1nc2c(s1)CCCC2=O)C1CC1.
What is the InChIKey of 2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is GTLDJSDDPPVVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-11(7-5-6-7)12-13-10-8(14)3-2-4-9(10)16-12/h7,11H,2-6H2,1H3.
What are the key properties of 2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 237.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 116727535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).