1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone

C17H20ClNO3S2 — CID 160973143

IUPAC1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1nc(CCCCCc2ccccc2)sc1Cl
InChIInChI=1S/C17H20ClNO3S2/c1-24(21,22)12-14(20)16-17(18)23-15(19-16)11-7-3-6-10-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeySYNDUZCDOMNVBT-UHFFFAOYSA-N
MW385.94 g/mol
LogP3.98
Rot. Bonds9

About 1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone

1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone (PubChem CID 160973143) has the molecular formula C17H20ClNO3S2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone
PubChem CID160973143
Molecular FormulaC17H20ClNO3S2
Molecular Weight385.94 g/mol
Exact Mass385.06
IUPAC Name1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1nc(CCCCCc2ccccc2)sc1Cl
InChIInChI=1S/C17H20ClNO3S2/c1-24(21,22)12-14(20)16-17(18)23-15(19-16)11-7-3-6-10-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeySYNDUZCDOMNVBT-UHFFFAOYSA-N
XLogP3.98
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 51353081
sodium;hydride;octadecylbenzene;sulfuric acid
CID 173411990
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
10-phenyldecane-1-sulfonic acid
CID 58984189
tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate
CID 157180972
3,6-dichloro-4-(6-phenylhexyl)pyridine-2-carboxylic acid
CID 88634417
4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
CID 24833754
ethane;methylsulfonylmethane;trichloro(3-phenylpropyl)silane
CID 91053688
15-phenylpentadecanoic acid
CID 2737151
carbonic acid;pentylbenzene
CID 157127683
2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70349303
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone (CID 160973143) is 1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)c1nc(CCCCCc2ccccc2)sc1Cl.
What is the InChIKey of 1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone?
The InChIKey is SYNDUZCDOMNVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3S2/c1-24(21,22)12-14(20)16-17(18)23-15(19-16)11-7-3-6-10-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3.
What are the key properties of 1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone?
1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone has a molecular weight of 385.94 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(5-phenylpentyl)-1,3-thiazol-4-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 160973143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).