4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C20H20N2O3S2 — CID 41148907

IUPAC4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2ccccc21
InChIInChI=1S/C20H20N2O3S2/c1-4-13-22-17-7-5-6-8-18(17)26-20(22)21-19(23)15-9-11-16(12-10-15)27(24,25)14(2)3/h4-12,14H,1,13H2,2-3H3/b21-20-
InChIKeyRBXJIQBHIHDASI-MRCUWXFGSA-N
MW400.53 g/mol
LogP3.81
Rot. Bonds5

About 4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41148907) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID41148907
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2ccccc21
InChIInChI=1S/C20H20N2O3S2/c1-4-13-22-17-7-5-6-8-18(17)26-20(22)21-19(23)15-9-11-16(12-10-15)27(24,25)14(2)3/h4-12,14H,1,13H2,2-3H3/b21-20-
InChIKeyRBXJIQBHIHDASI-MRCUWXFGSA-N
XLogP3.81
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553235
N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149188
4-propan-2-yloxy-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3410426
N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4151119
4-piperidin-1-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4574668
4-[furan-2-ylmethyl(methyl)sulfamoyl]-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43947585
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997299
4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043831
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40697761
4-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41044671
4-tert-butyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3347814

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 41148907) is 4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2ccccc21.
What is the InChIKey of 4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is RBXJIQBHIHDASI-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-4-13-22-17-7-5-6-8-18(17)26-20(22)21-19(23)15-9-11-16(12-10-15)27(24,25)14(2)3/h4-12,14H,1,13H2,2-3H3/b21-20-.
What are the key properties of 4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 400.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41148907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).