2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole

C13H13N3O2S2 — CID 56640852

IUPAC2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESO=S(=O)(CC1=NCCS1)c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C13H13N3O2S2/c17-20(18,9-12-14-6-7-19-12)13-11(8-15-16-13)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,15,16)
InChIKeyHIXUQZDUBMSPIP-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.00
Rot. Bonds4

About 2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole

2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole (PubChem CID 56640852) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole
PubChem CID56640852
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESO=S(=O)(CC1=NCCS1)c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C13H13N3O2S2/c17-20(18,9-12-14-6-7-19-12)13-11(8-15-16-13)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,15,16)
InChIKeyHIXUQZDUBMSPIP-UHFFFAOYSA-N
XLogP2.00
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole (CID 56640852) is 2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole is O=S(=O)(CC1=NCCS1)c1[nH]ncc1-c1ccccc1.
What is the InChIKey of 2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is HIXUQZDUBMSPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c17-20(18,9-12-14-6-7-19-12)13-11(8-15-16-13)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,15,16).
What are the key properties of 2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 307.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 56640852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).