prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate

C22H23N3O5S3 — CID 3447477

IUPACprop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)cc2s1
InChIInChI=1S/C22H23N3O5S3/c1-3-11-30-21(27)23-10-12-31-22-25-18-9-6-16(13-19(18)32-22)24-20(26)14-33(28,29)17-7-4-15(2)5-8-17/h3-9,13H,1,10-12,14H2,2H3,(H,23,27)(H,24,26)
InChIKeyXAZCYJYGGBJNRO-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.02
Rot. Bonds10

About prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate

prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 3447477) has the molecular formula C22H23N3O5S3 and a molecular weight of 505.64 g/mol. Its IUPAC name is prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
PubChem CID3447477
Molecular FormulaC22H23N3O5S3
Molecular Weight505.64 g/mol
Exact Mass505.08
IUPAC Nameprop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)cc2s1
InChIInChI=1S/C22H23N3O5S3/c1-3-11-30-21(27)23-10-12-31-22-25-18-9-6-16(13-19(18)32-22)24-20(26)14-33(28,29)17-7-4-15(2)5-8-17/h3-9,13H,1,10-12,14H2,2H3,(H,23,27)(H,24,26)
InChIKeyXAZCYJYGGBJNRO-UHFFFAOYSA-N
XLogP4.02
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3447466
prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3860840
prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3861452
prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3275685
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7254203
prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3869474
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543712

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (CID 3447477) is prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is C=CCOC(=O)NCCSc1nc2ccc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)cc2s1.
What is the InChIKey of prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The InChIKey is XAZCYJYGGBJNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S3/c1-3-11-30-21(27)23-10-12-31-22-25-18-9-6-16(13-19(18)32-22)24-20(26)14-33(28,29)17-7-4-15(2)5-8-17/h3-9,13H,1,10-12,14H2,2H3,(H,23,27)(H,24,26).
What are the key properties of prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 505.64 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 3447477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).