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

C21H20N2O5S2 — CID 41005097

IUPACmethyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H20N2O5S2/c1-4-11-23-17-10-9-15(20(25)28-3)13-18(17)29-21(23)22-19(24)14-7-6-8-16(12-14)30(26,27)5-2/h4,6-10,12-13H,1,5,11H2,2-3H3/b22-21-
InChIKeyUFGLBGFYPFGJHL-DQRAZIAOSA-N
MW444.53 g/mol
LogP3.21
Rot. Bonds6

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

methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 41005097) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID41005097
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Namemethyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H20N2O5S2/c1-4-11-23-17-10-9-15(20(25)28-3)13-18(17)29-21(23)22-19(24)14-7-6-8-16(12-14)30(26,27)5-2/h4,6-10,12-13H,1,5,11H2,2-3H3/b22-21-
InChIKeyUFGLBGFYPFGJHL-DQRAZIAOSA-N
XLogP3.21
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41018310
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 43942597
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 7523800
methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 40849394
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838
methyl 4-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3373916
4-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41044671
4-ethylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553235
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41005068
3-ethylsulfonyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 7553194
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethylsulfonylbenzamide
CID 41016463

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 41005097) is methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is UFGLBGFYPFGJHL-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-4-11-23-17-10-9-15(20(25)28-3)13-18(17)29-21(23)22-19(24)14-7-6-8-16(12-14)30(26,27)5-2/h4,6-10,12-13H,1,5,11H2,2-3H3/b22-21-.
What are the key properties of methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41005097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).