3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

C19H17N3O5S3 — CID 16822968

IUPAC3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H17N3O5S3/c1-3-10-22-16-9-8-15(30(20,26)27)12-17(16)28-19(22)21-18(23)13-6-5-7-14(11-13)29(24,25)4-2/h1,5-9,11-12H,4,10H2,2H3,(H2,20,26,27)/b21-19-
InChIKeyMZCHTUOOKDLNAT-VZCXRCSSSA-N
MW463.56 g/mol
LogP1.52
Rot. Bonds5

About 3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16822968) has the molecular formula C19H17N3O5S3 and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID16822968
Molecular FormulaC19H17N3O5S3
Molecular Weight463.56 g/mol
Exact Mass463.03
IUPAC Name3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H17N3O5S3/c1-3-10-22-16-9-8-15(30(20,26)27)12-17(16)28-19(22)21-18(23)13-6-5-7-14(11-13)29(24,25)4-2/h1,5-9,11-12H,4,10H2,2H3,(H2,20,26,27)/b21-19-
InChIKeyMZCHTUOOKDLNAT-VZCXRCSSSA-N
XLogP1.52
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524515
4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4688048
3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3522194
2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4107518
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4283084
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 40952183
1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide
CID 42111601
3-propan-2-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40700103
2-(4-ethoxyphenoxy)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983479
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3614888
3-ethylsulfonyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 7553194
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 7553173

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 16822968) is 3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is MZCHTUOOKDLNAT-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17N3O5S3/c1-3-10-22-16-9-8-15(30(20,26)27)12-17(16)28-19(22)21-18(23)13-6-5-7-14(11-13)29(24,25)4-2/h1,5-9,11-12H,4,10H2,2H3,(H2,20,26,27)/b21-19-.
What are the key properties of 3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 463.56 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16822968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).