methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate

C16H14ClNO3S — CID 10520824

IUPACmethyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(S2(Cl)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C16H14ClNO3S/c1-18-15(19)13-5-3-4-6-14(13)22(18,17)12-9-7-11(8-10-12)16(20)21-2/h3-10H,1-2H3
InChIKeyMSLDZZCOCGGVPT-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.85
Rot. Bonds2

About methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate

methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate (PubChem CID 10520824) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate
PubChem CID10520824
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Namemethyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(S2(Cl)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C16H14ClNO3S/c1-18-15(19)13-5-3-4-6-14(13)22(18,17)12-9-7-11(8-10-12)16(20)21-2/h3-10H,1-2H3
InChIKeyMSLDZZCOCGGVPT-UHFFFAOYSA-N
XLogP3.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 10358434
ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
CID 10088912
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate
CID 10338134
methyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 802617
2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one
CID 2801961
[2-[2-(Methylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
CID 2824964
2-Methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione
CID 14908713
Methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfinyl]benzoate
CID 130427894
(3-Oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate
CID 42644475
Methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbenzoate
CID 133814792
1-Chloro-1-(2-methoxyphenyl)-2-methyl-1,2-benzothiazol-3-one
CID 10518838

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate?
The IUPAC name of methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate (CID 10520824) is methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate?
The canonical SMILES for methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate is COC(=O)c1ccc(S2(Cl)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate?
The InChIKey is MSLDZZCOCGGVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-18-15(19)13-5-3-4-6-14(13)22(18,17)12-9-7-11(8-10-12)16(20)21-2/h3-10H,1-2H3.
What are the key properties of methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate?
methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate has a molecular weight of 335.81 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate is sourced from PubChem (CID 10520824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).