2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C15H13NO4S — CID 4879901

IUPAC2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccc(CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C15H13NO4S/c1-20-12-6-4-5-11(9-12)10-16-15(17)13-7-2-3-8-14(13)21(16,18)19/h2-9H,10H2,1H3
InChIKeyPVASPEWEOUMDER-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.04
Rot. Bonds3

About 2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 4879901) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID4879901
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccc(CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C15H13NO4S/c1-20-12-6-4-5-11(9-12)10-16-15(17)13-7-2-3-8-14(13)21(16,18)19/h2-9H,10H2,1H3
InChIKeyPVASPEWEOUMDER-UHFFFAOYSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(5-Methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 44269068
2-(4-Methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 1091413
3-methoxy-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 7601055
2-[2-(3-Methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 40086402
N-[(3-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide
CID 71659761
3-methoxy-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431443
2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 989249
2-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(2-methoxybenzyl)acetamide
CID 1085692
2-(2-phenoxyethyl)-1,2-benzothiazol-3(2H)-one 1,1-dioxide
CID 2078615
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2393913
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2481394
N-[(3-methoxyphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2570007

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 4879901) is 2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1cccc(CN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is PVASPEWEOUMDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-20-12-6-4-5-11(9-12)10-16-15(17)13-7-2-3-8-14(13)21(16,18)19/h2-9H,10H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 303.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 4879901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).