N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

C22H23N3O3S2 — CID 42375017

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nc2ccccc21
InChIInChI=1S/C22H23N3O3S2/c1-2-13-24-20-11-7-6-10-19(20)23-22(24)29-15-21(26)25(17-8-4-3-5-9-17)18-12-14-30(27,28)16-18/h2-11,18H,1,12-16H2/t18-/m0/s1
InChIKeyKJQJYVPKZSGHOZ-SFHVURJKSA-N
MW441.58 g/mol
LogP3.53
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 42375017) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID42375017
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nc2ccccc21
InChIInChI=1S/C22H23N3O3S2/c1-2-13-24-20-11-7-6-10-19(20)23-22(24)29-15-21(26)25(17-8-4-3-5-9-17)18-12-14-30(27,28)16-18/h2-11,18H,1,12-16H2/t18-/m0/s1
InChIKeyKJQJYVPKZSGHOZ-SFHVURJKSA-N
XLogP3.53
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 40938567
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 42985690
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 41214566
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7374599
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-pyridin-2-ylsulfanylacetamide
CID 7376530
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8724233
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8724232
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenyl)sulfanyl-N-phenylacetamide
CID 7964653
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 40797681
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41227949
N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 78492153

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (CID 42375017) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nc2ccccc21.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is KJQJYVPKZSGHOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-2-13-24-20-11-7-6-10-19(20)23-22(24)29-15-21(26)25(17-8-4-3-5-9-17)18-12-14-30(27,28)16-18/h2-11,18H,1,12-16H2/t18-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 441.58 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 42375017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).