N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C19H15F2N3O3S2 — CID 3789793

IUPACN-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)Nc1ccc2nc(SCC(F)F)sc2c1
InChIInChI=1S/C19H15F2N3O3S2/c20-16(21)10-28-18-23-12-6-5-11(9-15(12)29-18)22-17(25)7-8-24-13-3-1-2-4-14(13)27-19(24)26/h1-6,9,16H,7-8,10H2,(H,22,25)
InChIKeyGNQGEJZRSXOHFQ-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.59
Rot. Bonds7

About N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 3789793) has the molecular formula C19H15F2N3O3S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID3789793
Molecular FormulaC19H15F2N3O3S2
Molecular Weight435.48 g/mol
Exact Mass435.05
IUPAC NameN-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)Nc1ccc2nc(SCC(F)F)sc2c1
InChIInChI=1S/C19H15F2N3O3S2/c20-16(21)10-28-18-23-12-6-5-11(9-15(12)29-18)22-17(25)7-8-24-13-3-1-2-4-14(13)27-19(24)26/h1-6,9,16H,7-8,10H2,(H,22,25)
InChIKeyGNQGEJZRSXOHFQ-UHFFFAOYSA-N
XLogP4.59
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
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CID 3852838
N-(2-methyl-1,3-benzothiazol-6-yl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4782954
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CID 4684578
N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide
CID 3831618
2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
CID 3856074
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 3803307
N-(4-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42370403
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
CID 5019530
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(phenylcarbamoylamino)phenyl]propanamide
CID 55504169
N-(3-chloro-4-methoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7580962
N-(2-methyl-1,3-benzothiazol-6-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 3789793) is N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=O)oc2ccccc21)Nc1ccc2nc(SCC(F)F)sc2c1.
What is the InChIKey of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is GNQGEJZRSXOHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O3S2/c20-16(21)10-28-18-23-12-6-5-11(9-15(12)29-18)22-17(25)7-8-24-13-3-1-2-4-14(13)27-19(24)26/h1-6,9,16H,7-8,10H2,(H,22,25).
What are the key properties of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 435.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 3789793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).