prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate

C23H21N3O4S2 — CID 3869474

IUPACprop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)C3CC(=O)c4ccccc43)cc2s1
InChIInChI=1S/C23H21N3O4S2/c1-2-10-30-22(29)24-9-11-31-23-26-18-8-7-14(12-20(18)32-23)25-21(28)17-13-19(27)16-6-4-3-5-15(16)17/h2-8,12,17H,1,9-11,13H2,(H,24,29)(H,25,28)
InChIKeyCOKSTBSCNJOXOV-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.61
Rot. Bonds8

About prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate

prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 3869474) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
PubChem CID3869474
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Nameprop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)C3CC(=O)c4ccccc43)cc2s1
InChIInChI=1S/C23H21N3O4S2/c1-2-10-30-22(29)24-9-11-31-23-26-18-8-7-14(12-20(18)32-23)25-21(28)17-13-19(27)16-6-4-3-5-15(16)17/h2-8,12,17H,1,9-11,13H2,(H,24,29)(H,25,28)
InChIKeyCOKSTBSCNJOXOV-UHFFFAOYSA-N
XLogP4.61
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide
CID 3856291
prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3275685
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-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3447477
prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3447466
2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate
CID 3861360
prop-2-enyl N-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 4058946
3-oxo-N-phenyl-1,2-dihydroindene-1-carboxamide
CID 154839553
3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 4587182
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
CID 7430883

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (CID 3869474) is prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is C=CCOC(=O)NCCSc1nc2ccc(NC(=O)C3CC(=O)c4ccccc43)cc2s1.
What is the InChIKey of prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The InChIKey is COKSTBSCNJOXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-2-10-30-22(29)24-9-11-31-23-26-18-8-7-14(12-20(18)32-23)25-21(28)17-13-19(27)16-6-4-3-5-15(16)17/h2-8,12,17H,1,9-11,13H2,(H,24,29)(H,25,28).
What are the key properties of prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 3869474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).