methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate

C15H16ClNO2S — CID 121364830

IUPACmethyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)nc1-c1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO2S/c1-15(2,3)14-17-11(12(20-14)13(18)19-4)9-6-5-7-10(16)8-9/h5-8H,1-4H3
InChIKeyIGZNJQHUBRAYBL-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.55
Rot. Bonds2

About methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate

methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 121364830) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate
PubChem CID121364830
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Namemethyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)nc1-c1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO2S/c1-15(2,3)14-17-11(12(20-14)13(18)19-4)9-6-5-7-10(16)8-9/h5-8H,1-4H3
InChIKeyIGZNJQHUBRAYBL-UHFFFAOYSA-N
XLogP4.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methylurea
CID 142737984
2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 69476873
methyl 4-(3-chlorophenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 156703620
4-(3-chlorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226830
2-tert-butyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 170588418
methyl 4-tert-butyl-2-(3-chlorophenyl)-1,3-oxazole-5-carboxylate
CID 114371007
2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid
CID 69475453
methyl 3-(3-chlorophenyl)-4-methylthiophene-2-carboxylate
CID 103172925
methyl 5-bromo-6-(3-chlorophenyl)pyrazine-2-carboxylate
CID 86682315
methyl 3-(3-chlorophenyl)-1,2-thiazole-5-carboxylate
CID 13073226
2-amino-4-(3-chlorophenyl)-1,3-thiazole-5-carboxamide
CID 16658823
2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 82092406

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate (CID 121364830) is methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(C(C)(C)C)nc1-c1cccc(Cl)c1.
What is the InChIKey of methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is IGZNJQHUBRAYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-15(2,3)14-17-11(12(20-14)13(18)19-4)9-6-5-7-10(16)8-9/h5-8H,1-4H3.
What are the key properties of methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate?
methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 309.82 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 121364830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).