methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C21H18N2O5S2 — CID 41004938

IUPACmethyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H18N2O5S2/c1-4-12-23-16-11-10-14(20(25)28-3)13-17(16)29-21(23)22-19(24)15-8-6-7-9-18(15)30(26,27)5-2/h1,6-11,13H,5,12H2,2-3H3/b22-21-
InChIKeyOGLBTJZMRHMZTC-DQRAZIAOSA-N
MW442.52 g/mol
LogP2.66
Rot. Bonds5

About methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 41004938) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
PubChem CID41004938
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Namemethyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H18N2O5S2/c1-4-12-23-16-11-10-14(20(25)28-3)13-17(16)29-21(23)22-19(24)15-8-6-7-9-18(15)30(26,27)5-2/h1,6-11,13H,5,12H2,2-3H3/b22-21-
InChIKeyOGLBTJZMRHMZTC-DQRAZIAOSA-N
XLogP2.66
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylsulfonylbenzamide
CID 40952132
methyl 3-prop-2-ynyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5070496
methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40700215
methyl 2-[(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43945502
methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 5049412
methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892439
methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044187
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3459005
methyl 2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044588
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 41004938) is methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is OGLBTJZMRHMZTC-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c1-4-12-23-16-11-10-14(20(25)28-3)13-17(16)29-21(23)22-19(24)15-8-6-7-9-18(15)30(26,27)5-2/h1,6-11,13H,5,12H2,2-3H3/b22-21-.
What are the key properties of methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41004938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).