methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C19H19N3O5S2 — CID 5069782

IUPACmethyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19N3O5S2/c1-11-4-5-13(8-12(11)2)18(24)21-19-22(10-17(23)27-3)15-7-6-14(29(20,25)26)9-16(15)28-19/h4-9H,10H2,1-3H3,(H2,20,25,26)/b21-19-
InChIKeyJWPARFFZOAMBIF-VZCXRCSSSA-N
MW433.51 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 5069782) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID5069782
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Namemethyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19N3O5S2/c1-11-4-5-13(8-12(11)2)18(24)21-19-22(10-17(23)27-3)15-7-6-14(29(20,25)26)9-16(15)28-19/h4-9H,10H2,1-3H3,(H2,20,25,26)/b21-19-
InChIKeyJWPARFFZOAMBIF-VZCXRCSSSA-N
XLogP1.88
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(4-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3684162
methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4283297
methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3528708
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4188321
methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147081
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16848973
ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4671221
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524515
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4126298
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253
methyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508736
ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 121045433

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 5069782) is methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is JWPARFFZOAMBIF-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-11-4-5-13(8-12(11)2)18(24)21-19-22(10-17(23)27-3)15-7-6-14(29(20,25)26)9-16(15)28-19/h4-9H,10H2,1-3H3,(H2,20,25,26)/b21-19-.
What are the key properties of methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 433.51 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5069782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).