methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

C19H18N2O6S2 — CID 3307310

IUPACmethyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccccc2OC)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H18N2O6S2/c1-26-15-7-5-4-6-13(15)18(23)20-19-21(11-17(22)27-2)14-9-8-12(29(3,24)25)10-16(14)28-19/h4-10H,11H2,1-3H3/b20-19-
InChIKeyUVQRZZPDHAXHRK-VXPUYCOJSA-N
MW434.50 g/mol
LogP2.03
Rot. Bonds5

About methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 3307310) has the molecular formula C19H18N2O6S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
PubChem CID3307310
Molecular FormulaC19H18N2O6S2
Molecular Weight434.50 g/mol
Exact Mass434.06
IUPAC Namemethyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccccc2OC)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H18N2O6S2/c1-26-15-7-5-4-6-13(15)18(23)20-19-21(11-17(22)27-2)14-9-8-12(29(3,24)25)10-16(14)28-19/h4-10H,11H2,1-3H3/b20-19-
InChIKeyUVQRZZPDHAXHRK-VXPUYCOJSA-N
XLogP2.03
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5094796
methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4278724
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16848973
methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4258149
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207
methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236
methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523489
methyl 2-[4-methoxy-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153753
methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 43941086
methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523738
ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087163
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 3307310) is methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2OC)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UVQRZZPDHAXHRK-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O6S2/c1-26-15-7-5-4-6-13(15)18(23)20-19-21(11-17(22)27-2)14-9-8-12(29(3,24)25)10-16(14)28-19/h4-10H,11H2,1-3H3/b20-19-.
What are the key properties of methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 434.50 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3307310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).