4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C19H18N2O5S3 — CID 16799709

IUPAC4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H18N2O5S3/c1-4-11-21-16-10-9-15(29(3,25)26)12-17(16)27-19(21)20-18(22)13-5-7-14(8-6-13)28(2,23)24/h4-10,12H,1,11H2,2-3H3/b20-19-
InChIKeyBYSSJUYNEKTIEZ-VXPUYCOJSA-N
MW450.56 g/mol
LogP2.44
Rot. Bonds5

About 4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16799709) has the molecular formula C19H18N2O5S3 and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID16799709
Molecular FormulaC19H18N2O5S3
Molecular Weight450.56 g/mol
Exact Mass450.04
IUPAC Name4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H18N2O5S3/c1-4-11-21-16-10-9-15(29(3,25)26)12-17(16)27-19(21)20-18(22)13-5-7-14(8-6-13)28(2,23)24/h4-10,12H,1,11H2,2-3H3/b20-19-
InChIKeyBYSSJUYNEKTIEZ-VXPUYCOJSA-N
XLogP2.44
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.44
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

4-tert-butyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3347814
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40697761
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4592155
4-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41044671
2,6-difluoro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4127507
methyl 4-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3373916
2,4-dichloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3320324
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985122
2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944885
N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149188
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 7523800
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 4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 16799709) is 4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is BYSSJUYNEKTIEZ-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O5S3/c1-4-11-21-16-10-9-15(29(3,25)26)12-17(16)27-19(21)20-18(22)13-5-7-14(8-6-13)28(2,23)24/h4-10,12H,1,11H2,2-3H3/b20-19-.
What are the key properties of 4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 450.56 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16799709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).