4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole

C18H18ClNOS2 — CID 2739627

IUPAC4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole
SMILESCC(C)(C)c1csc(-c2sccc2COc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClNOS2/c1-18(2,3)15-11-23-17(20-15)16-12(8-9-22-16)10-21-14-6-4-13(19)5-7-14/h4-9,11H,10H2,1-3H3
InChIKeyBTMIFESFVRJENN-UHFFFAOYSA-N
MW363.94 g/mol
LogP6.40
Rot. Bonds4

About 4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole

4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole (PubChem CID 2739627) has the molecular formula C18H18ClNOS2 and a molecular weight of 363.94 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole
PubChem CID2739627
Molecular FormulaC18H18ClNOS2
Molecular Weight363.94 g/mol
Exact Mass363.05
IUPAC Name4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole
SMILESCC(C)(C)c1csc(-c2sccc2COc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClNOS2/c1-18(2,3)15-11-23-17(20-15)16-12(8-9-22-16)10-21-14-6-4-13(19)5-7-14/h4-9,11H,10H2,1-3H3
InChIKeyBTMIFESFVRJENN-UHFFFAOYSA-N
XLogP6.40
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.94
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
CID 105169535
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]phenyl]ethanol
CID 103844460
3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 55247033
1-[(4-tert-butylphenoxy)methyl]-2,4-dichlorobenzene
CID 60627955
2-[(6-bromo-3-pyridinyl)oxymethyl]-4-tert-butyl-1,3-thiazole
CID 103816184
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 55478764
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119359348
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119608769
3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene
CID 117185073
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
3-methyl-3-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]butan-1-amine
CID 116888474
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanamine
CID 28918170

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole (CID 2739627) is 4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole is CC(C)(C)c1csc(-c2sccc2COc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole?
The InChIKey is BTMIFESFVRJENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS2/c1-18(2,3)15-11-23-17(20-15)16-12(8-9-22-16)10-21-14-6-4-13(19)5-7-14/h4-9,11H,10H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole?
4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole has a molecular weight of 363.94 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]-1,3-thiazole is sourced from PubChem (CID 2739627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).