[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate

C21H19F2NO3S — CID 7234387

IUPAC[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
SMILESCC(C)c1ccc(-c2nc(COC(=O)c3ccc(OC(F)F)cc3)cs2)cc1
InChIInChI=1S/C21H19F2NO3S/c1-13(2)14-3-5-15(6-4-14)19-24-17(12-28-19)11-26-20(25)16-7-9-18(10-8-16)27-21(22)23/h3-10,12-13,21H,11H2,1-2H3
InChIKeyKQCLQKCVMFDEDI-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.89
Rot. Bonds7

About [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate

[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate (PubChem CID 7234387) has the molecular formula C21H19F2NO3S and a molecular weight of 403.45 g/mol. Its IUPAC name is [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
PubChem CID7234387
Molecular FormulaC21H19F2NO3S
Molecular Weight403.45 g/mol
Exact Mass403.11
IUPAC Name[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
SMILESCC(C)c1ccc(-c2nc(COC(=O)c3ccc(OC(F)F)cc3)cs2)cc1
InChIInChI=1S/C21H19F2NO3S/c1-13(2)14-3-5-15(6-4-14)19-24-17(12-28-19)11-26-20(25)16-7-9-18(10-8-16)27-21(22)23/h3-10,12-13,21H,11H2,1-2H3
InChIKeyKQCLQKCVMFDEDI-UHFFFAOYSA-N
XLogP5.89
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate with MolForge

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Related Compounds

[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866808
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate
CID 7794310
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
CID 7785817
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 7785923
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46545324
3-[2-[4-(difluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 103485230
methyl 4-[[2-(4-carbamoylphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 60564920
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(difluoromethoxy)benzoate
CID 55327358
1-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890237
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569

Frequently Asked Questions

What is the IUPAC name of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate (CID 7234387) is [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate is CC(C)c1ccc(-c2nc(COC(=O)c3ccc(OC(F)F)cc3)cs2)cc1.
What is the InChIKey of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate?
The InChIKey is KQCLQKCVMFDEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO3S/c1-13(2)14-3-5-15(6-4-14)19-24-17(12-28-19)11-26-20(25)16-7-9-18(10-8-16)27-21(22)23/h3-10,12-13,21H,11H2,1-2H3.
What are the key properties of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate?
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate has a molecular weight of 403.45 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 7234387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).