2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C20H14ClNO3S — CID 176900604

IUPAC2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClNO3S/c21-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)22-20(23)17-8-4-5-9-18(17)26(22,24)25/h1-13,19H
InChIKeyJSQWLQBHGHKNFE-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.27
Rot. Bonds3

About 2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 176900604) has the molecular formula C20H14ClNO3S and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID176900604
Molecular FormulaC20H14ClNO3S
Molecular Weight383.86 g/mol
Exact Mass383.04
IUPAC Name2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClNO3S/c21-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)22-20(23)17-8-4-5-9-18(17)26(22,24)25/h1-13,19H
InChIKeyJSQWLQBHGHKNFE-UHFFFAOYSA-N
XLogP4.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
CID 10663280
2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 3621349
2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 175283369
N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
CID 139811353
1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 70579796
(2R)-2-(4-chlorophenyl)-2-phenylacetic acid
CID 7009399
1-benzhydryl-4-chlorobenzene
CID 13050205
CID 170564791
CID 170564791
1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one
CID 169227006
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803796
1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 101062960
2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione
CID 91078118

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 176900604) is 2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1C(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is JSQWLQBHGHKNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO3S/c21-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)22-20(23)17-8-4-5-9-18(17)26(22,24)25/h1-13,19H.
What are the key properties of 2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 383.86 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 176900604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).