1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one

C18H21NO2S — CID 58541142

IUPAC1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCC(C)=CCOc1cc(C)ccc1CC(=O)Cc1nccs1
InChIInChI=1S/C18H21NO2S/c1-13(2)6-8-21-17-10-14(3)4-5-15(17)11-16(20)12-18-19-7-9-22-18/h4-7,9-10H,8,11-12H2,1-3H3
InChIKeyCSTZNZRPOCMVCW-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.15
Rot. Bonds7

About 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one

1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one (PubChem CID 58541142) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
PubChem CID58541142
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCC(C)=CCOc1cc(C)ccc1CC(=O)Cc1nccs1
InChIInChI=1S/C18H21NO2S/c1-13(2)6-8-21-17-10-14(3)4-5-15(17)11-16(20)12-18-19-7-9-22-18/h4-7,9-10H,8,11-12H2,1-3H3
InChIKeyCSTZNZRPOCMVCW-UHFFFAOYSA-N
XLogP4.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 59733134
1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-yl)ethanone
CID 115786541
1-[2-(4,5-dimethoxy-2-methylphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541326
5-methyl-2-(3-methylbut-2-enoxy)benzaldehyde
CID 63325352
4-methoxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103023379
3-(3-methylbut-2-enoxy)thiophene-2-carboxylic acid
CID 63338354
4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one
CID 105118053
1-(4-methyl-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone
CID 79823558
1-propan-2-yloxy-3-(1,3-thiazol-2-yl)propan-2-one
CID 105118060
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
1-[2-(3,4-difluorophenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541250
1-(1,3-thiazol-2-yl)pentan-2-one
CID 63199328

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one (CID 58541142) is 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one is CC(C)=CCOc1cc(C)ccc1CC(=O)Cc1nccs1.
What is the InChIKey of 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The InChIKey is CSTZNZRPOCMVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-13(2)6-8-21-17-10-14(3)4-5-15(17)11-16(20)12-18-19-7-9-22-18/h4-7,9-10H,8,11-12H2,1-3H3.
What are the key properties of 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one has a molecular weight of 315.44 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 58541142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).