2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C23H19N3O5S — CID 2463367

IUPAC2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(C2=C[C@@H](c3ccco3)N(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)N2)cc1
InChIInChI=1S/C23H19N3O5S/c1-15-8-10-16(11-9-15)18-13-19(20-6-4-12-31-20)26(24-18)22(27)14-25-23(28)17-5-2-3-7-21(17)32(25,29)30/h2-13,19,24H,14H2,1H3/t19-/m0/s1
InChIKeyQHHCLHXCCQMUFC-IBGZPJMESA-N
MW449.49 g/mol
LogP2.86
Rot. Bonds4

About 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2463367) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2463367
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(C2=C[C@@H](c3ccco3)N(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)N2)cc1
InChIInChI=1S/C23H19N3O5S/c1-15-8-10-16(11-9-15)18-13-19(20-6-4-12-31-20)26(24-18)22(27)14-25-23(28)17-5-2-3-7-21(17)32(25,29)30/h2-13,19,24H,14H2,1H3/t19-/m0/s1
InChIKeyQHHCLHXCCQMUFC-IBGZPJMESA-N
XLogP2.86
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2405166
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 2351265
2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2405159
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
2-(butylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2407911
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-(2-methylpropyl)azanium
CID 2408005
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] benzoate
CID 2366992
4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 7011236
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]ethanone
CID 2109575
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] prop-2-enoate
CID 2086803
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2509610
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2370110

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2463367) is 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1ccc(C2=C[C@@H](c3ccco3)N(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)N2)cc1.
What is the InChIKey of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is QHHCLHXCCQMUFC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-15-8-10-16(11-9-15)18-13-19(20-6-4-12-31-20)26(24-18)22(27)14-25-23(28)17-5-2-3-7-21(17)32(25,29)30/h2-13,19,24H,14H2,1H3/t19-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 449.49 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2463367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).