ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate

C17H19NO4S — CID 170970267

IUPACethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cccc(C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C17H19NO4S/c1-5-21-16(20)13-10-23-14(18-13)11-7-6-8-12(9-11)15(19)22-17(2,3)4/h6-10H,5H2,1-4H3
InChIKeyBBYBDWZOLYYXIG-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.94
Rot. Bonds4

About ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 170970267) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate
PubChem CID170970267
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Nameethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cccc(C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C17H19NO4S/c1-5-21-16(20)13-10-23-14(18-13)11-7-6-8-12(9-11)15(19)22-17(2,3)4/h6-10H,5H2,1-4H3
InChIKeyBBYBDWZOLYYXIG-UHFFFAOYSA-N
XLogP3.94
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carboxylate
CID 53393346
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 137146915
ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate
CID 52904897
tert-butyl azulene-5-carboxylate
CID 67371592
ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100
ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 115565697
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 67071923
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate
CID 132544425

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate (CID 170970267) is ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2cccc(C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is BBYBDWZOLYYXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-5-21-16(20)13-10-23-14(18-13)11-7-6-8-12(9-11)15(19)22-17(2,3)4/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 170970267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).