ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate

C17H19N5O3S — CID 118555064

IUPACethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC(C)C)c(-n3cnnn3)c2)nc1C
InChIInChI=1S/C17H19N5O3S/c1-5-24-17(23)15-11(4)19-16(26-15)12-6-7-14(25-10(2)3)13(8-12)22-9-18-20-21-22/h6-10H,5H2,1-4H3
InChIKeyDDFWFNDAQCGFMP-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.06
Rot. Bonds6

About ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 118555064) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID118555064
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Nameethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC(C)C)c(-n3cnnn3)c2)nc1C
InChIInChI=1S/C17H19N5O3S/c1-5-24-17(23)15-11(4)19-16(26-15)12-6-7-14(25-10(2)3)13(8-12)22-9-18-20-21-22/h6-10H,5H2,1-4H3
InChIKeyDDFWFNDAQCGFMP-UHFFFAOYSA-N
XLogP3.06
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate (CID 118555064) is ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(OC(C)C)c(-n3cnnn3)c2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is DDFWFNDAQCGFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-5-24-17(23)15-11(4)19-16(26-15)12-6-7-14(25-10(2)3)13(8-12)22-9-18-20-21-22/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 373.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118555064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).