2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole

C17H16ClN3O2S — CID 29091666

IUPAC2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
SMILESC[C@@H](Cc1nc(-c2ccc3c(c2)OCCO3)cs1)n1cc(Cl)cn1
InChIInChI=1S/C17H16ClN3O2S/c1-11(21-9-13(18)8-19-21)6-17-20-14(10-24-17)12-2-3-15-16(7-12)23-5-4-22-15/h2-3,7-11H,4-6H2,1H3/t11-/m0/s1
InChIKeyVHLYRRIDRIHOMK-NSHDSACASA-N
MW361.85 g/mol
LogP4.23
Rot. Bonds4

About 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole

2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole (PubChem CID 29091666) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
PubChem CID29091666
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
SMILESC[C@@H](Cc1nc(-c2ccc3c(c2)OCCO3)cs1)n1cc(Cl)cn1
InChIInChI=1S/C17H16ClN3O2S/c1-11(21-9-13(18)8-19-21)6-17-20-14(10-24-17)12-2-3-15-16(7-12)23-5-4-22-15/h2-3,7-11H,4-6H2,1H3/t11-/m0/s1
InChIKeyVHLYRRIDRIHOMK-NSHDSACASA-N
XLogP4.23
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 47091107
5-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole
CID 122144430
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol
CID 116965872
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 5160609
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3880406
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methylhydrazine
CID 116970173
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl]morpholine
CID 125130299
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
CID 8008780
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 9420029
2-(4-chloropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19538420
2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone
CID 83969143

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole?
The IUPAC name of 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole (CID 29091666) is 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole.
What is the SMILES notation for 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole?
The canonical SMILES for 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole is C[C@@H](Cc1nc(-c2ccc3c(c2)OCCO3)cs1)n1cc(Cl)cn1.
What is the InChIKey of 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole?
The InChIKey is VHLYRRIDRIHOMK-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-11(21-9-13(18)8-19-21)6-17-20-14(10-24-17)12-2-3-15-16(7-12)23-5-4-22-15/h2-3,7-11H,4-6H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole?
2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole has a molecular weight of 361.85 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole is sourced from PubChem (CID 29091666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).