2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C24H21N3O3S3 — CID 4249680

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)c1OC
InChIInChI=1S/C24H21N3O3S3/c1-29-19-9-5-7-15(23(19)30-2)18-13-17(20-11-6-12-31-20)26-27(18)22(28)14-32-24-25-16-8-3-4-10-21(16)33-24/h3-12,18H,13-14H2,1-2H3
InChIKeyVMICWTBYGBKWJX-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.84
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 4249680) has the molecular formula C24H21N3O3S3 and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID4249680
Molecular FormulaC24H21N3O3S3
Molecular Weight495.65 g/mol
Exact Mass495.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)c1OC
InChIInChI=1S/C24H21N3O3S3/c1-29-19-9-5-7-15(23(19)30-2)18-13-17(20-11-6-12-31-20)26-27(18)22(28)14-32-24-25-16-8-3-4-10-21(16)33-24/h3-12,18H,13-14H2,1-2H3
InChIKeyVMICWTBYGBKWJX-UHFFFAOYSA-N
XLogP5.84
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 4249680) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)c1OC.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is VMICWTBYGBKWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S3/c1-29-19-9-5-7-15(23(19)30-2)18-13-17(20-11-6-12-31-20)26-27(18)22(28)14-32-24-25-16-8-3-4-10-21(16)33-24/h3-12,18H,13-14H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 495.65 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 4249680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).