4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide

C22H22N2O4S3 — CID 41087465

IUPAC4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C22H22N2O4S3/c1-4-13-24-19-12-9-17(29-3)15-20(19)30-22(24)23-21(25)6-5-14-31(26,27)18-10-7-16(28-2)8-11-18/h1,7-12,15H,5-6,13-14H2,2-3H3/b23-22-
InChIKeyFSGASGUQBJEVRK-FCQUAONHSA-N
MW474.63 g/mol
LogP3.75
Rot. Bonds8

About 4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide

4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 41087465) has the molecular formula C22H22N2O4S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID41087465
Molecular FormulaC22H22N2O4S3
Molecular Weight474.63 g/mol
Exact Mass474.07
IUPAC Name4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C22H22N2O4S3/c1-4-13-24-19-12-9-17(29-3)15-20(19)30-22(24)23-21(25)6-5-14-31(26,27)18-10-7-16(28-2)8-11-18/h1,7-12,15H,5-6,13-14H2,2-3H3/b23-22-
InChIKeyFSGASGUQBJEVRK-FCQUAONHSA-N
XLogP3.75
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087399
3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324224
3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41325624
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087281
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407598
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407297
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323066
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324238
methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087419
S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 16949398
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087270

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide (CID 41087465) is 4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide is C#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2cc(SC)ccc21.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is FSGASGUQBJEVRK-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O4S3/c1-4-13-24-19-12-9-17(29-3)15-20(19)30-22(24)23-21(25)6-5-14-31(26,27)18-10-7-16(28-2)8-11-18/h1,7-12,15H,5-6,13-14H2,2-3H3/b23-22-.
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 474.63 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 41087465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).