methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate

C18H30N2O2S — CID 91501005

IUPACmethyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N)nc1C1CCCCCCCCCCCC1
InChIInChI=1S/C18H30N2O2S/c1-22-17(21)16-15(20-18(19)23-16)14-12-10-8-6-4-2-3-5-7-9-11-13-14/h14H,2-13H2,1H3,(H2,19,20)
InChIKeyHLFZXKFACMDUDR-UHFFFAOYSA-N
MW338.52 g/mol
LogP5.29
Rot. Bonds2

About methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate

methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate (PubChem CID 91501005) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate
PubChem CID91501005
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Namemethyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N)nc1C1CCCCCCCCCCCC1
InChIInChI=1S/C18H30N2O2S/c1-22-17(21)16-15(20-18(19)23-16)14-12-10-8-6-4-2-3-5-7-9-11-13-14/h14H,2-13H2,1H3,(H2,19,20)
InChIKeyHLFZXKFACMDUDR-UHFFFAOYSA-N
XLogP5.29
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate (CID 91501005) is methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N)nc1C1CCCCCCCCCCCC1.
What is the InChIKey of methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate?
The InChIKey is HLFZXKFACMDUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-22-17(21)16-15(20-18(19)23-16)14-12-10-8-6-4-2-3-5-7-9-11-13-14/h14H,2-13H2,1H3,(H2,19,20).
What are the key properties of methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate?
methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate has a molecular weight of 338.52 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-cyclotridecyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91501005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).