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

C21H22N2O3S2 — CID 43944885

IUPAC2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(CC)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H22N2O3S2/c1-4-12-23-18-11-10-17(28(3,25)26)14-19(18)27-21(23)22-20(24)13-16-8-6-15(5-2)7-9-16/h4,6-11,14H,1,5,12-13H2,2-3H3/b22-21-
InChIKeyNEMQSEVLGWMFJR-DQRAZIAOSA-N
MW414.55 g/mol
LogP3.52
Rot. Bonds6

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

2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43944885) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID43944885
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(CC)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H22N2O3S2/c1-4-12-23-18-11-10-17(28(3,25)26)14-19(18)27-21(23)22-20(24)13-16-8-6-15(5-2)7-9-16/h4,6-11,14H,1,5,12-13H2,2-3H3/b22-21-
InChIKeyNEMQSEVLGWMFJR-DQRAZIAOSA-N
XLogP3.52
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.52
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

2-(4-ethylphenyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944882
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
CID 43944910
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
CID 41126847
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
CID 43944854
2,6-difluoro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4127507
4-tert-butyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3347814
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912321
2,4-dichloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3320324

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 43944885) is 2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)Cc2ccc(CC)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is NEMQSEVLGWMFJR-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-4-12-23-18-11-10-17(28(3,25)26)14-19(18)27-21(23)22-20(24)13-16-8-6-15(5-2)7-9-16/h4,6-11,14H,1,5,12-13H2,2-3H3/b22-21-.
What are the key properties of 2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 414.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43944885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).