methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate

C18H18N2O4S2 — CID 40849553

IUPACmethyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(C)ccc21
InChIInChI=1S/C18H18N2O4S2/c1-12-4-7-14(8-5-12)26(22,23)19-18-20(11-17(21)24-3)15-9-6-13(2)10-16(15)25-18/h4-10H,11H2,1-3H3
InChIKeyLKPFTCPEFUAMIT-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.78
Rot. Bonds4

About methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40849553) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
PubChem CID40849553
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Namemethyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(C)ccc21
InChIInChI=1S/C18H18N2O4S2/c1-12-4-7-14(8-5-12)26(22,23)19-18-20(11-17(21)24-3)15-9-6-13(2)10-16(15)25-18/h4-10H,11H2,1-3H3
InChIKeyLKPFTCPEFUAMIT-UHFFFAOYSA-N
XLogP2.78
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937248
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40849629
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032
methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40892299
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
methyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16937533
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40891752
ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892206
methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16937881
N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 40849532

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (CID 40849553) is methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(C)ccc21.
What is the InChIKey of methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LKPFTCPEFUAMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-12-4-7-14(8-5-12)26(22,23)19-18-20(11-17(21)24-3)15-9-6-13(2)10-16(15)25-18/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 390.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40849553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).