methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate

C17H16ClNO5S — CID 59613918

IUPACmethyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate
SMILESCOC(=O)CC1c2c(ccc(OC)c2Cl)S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C17H16ClNO5S/c1-23-13-8-9-14-16(17(13)18)12(10-15(20)24-2)19(25(14,21)22)11-6-4-3-5-7-11/h3-9,12H,10H2,1-2H3
InChIKeyRZWPNWNNGAWAKD-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.16
Rot. Bonds4

About methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate

methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate (PubChem CID 59613918) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate
PubChem CID59613918
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Namemethyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate
SMILESCOC(=O)CC1c2c(ccc(OC)c2Cl)S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C17H16ClNO5S/c1-23-13-8-9-14-16(17(13)18)12(10-15(20)24-2)19(25(14,21)22)11-6-4-3-5-7-11/h3-9,12H,10H2,1-2H3
InChIKeyRZWPNWNNGAWAKD-UHFFFAOYSA-N
XLogP3.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate (CID 59613918) is methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate is COC(=O)CC1c2c(ccc(OC)c2Cl)S(=O)(=O)N1c1ccccc1.
What is the InChIKey of methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate?
The InChIKey is RZWPNWNNGAWAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c1-23-13-8-9-14-16(17(13)18)12(10-15(20)24-2)19(25(14,21)22)11-6-4-3-5-7-11/h3-9,12H,10H2,1-2H3.
What are the key properties of methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate?
methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate has a molecular weight of 381.84 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate is sourced from PubChem (CID 59613918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).