2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide

C11H9Cl2NO2S — CID 743918

IUPAC2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide
SMILESO=C(N[C@@H]1CCSC1=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H9Cl2NO2S/c12-6-1-2-8(13)7(5-6)10(15)14-9-3-4-17-11(9)16/h1-2,5,9H,3-4H2,(H,14,15)/t9-/m1/s1
InChIKeyXSZJPQHWEZDVFC-SECBINFHSA-N
MW290.17 g/mol
LogP2.76
Rot. Bonds2

About 2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide

2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide (PubChem CID 743918) has the molecular formula C11H9Cl2NO2S and a molecular weight of 290.17 g/mol. Its IUPAC name is 2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide
PubChem CID743918
Molecular FormulaC11H9Cl2NO2S
Molecular Weight290.17 g/mol
Exact Mass288.97
IUPAC Name2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide
SMILESO=C(N[C@@H]1CCSC1=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H9Cl2NO2S/c12-6-1-2-8(13)7(5-6)10(15)14-9-3-4-17-11(9)16/h1-2,5,9H,3-4H2,(H,14,15)/t9-/m1/s1
InChIKeyXSZJPQHWEZDVFC-SECBINFHSA-N
XLogP2.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide
CID 3113374
2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]cyclohexyl]benzamide
CID 2165949
2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 46656545
2,5-dichloro-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2124760
2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide
CID 71866129
2,5-dichloro-N-piperidin-4-ylbenzamide
CID 43345741
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
2,5-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689600
2,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 17398547
3-(4-chloroanilino)thiolan-2-one
CID 13092386
3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 889632
2,5-dichloro-N-(2-cyanocyclopentyl)benzamide
CID 55152720

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide?
The IUPAC name of 2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide (CID 743918) is 2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide is O=C(N[C@@H]1CCSC1=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide?
The InChIKey is XSZJPQHWEZDVFC-SECBINFHSA-N. The full InChI is InChI=1S/C11H9Cl2NO2S/c12-6-1-2-8(13)7(5-6)10(15)14-9-3-4-17-11(9)16/h1-2,5,9H,3-4H2,(H,14,15)/t9-/m1/s1.
What are the key properties of 2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide?
2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide has a molecular weight of 290.17 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide is sourced from PubChem (CID 743918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).