methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate

C8H12N2O2S — CID 170432075

IUPACmethyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1C(C)CN
InChIInChI=1S/C8H12N2O2S/c1-5(3-9)6-7(8(11)12-2)13-4-10-6/h4-5H,3,9H2,1-2H3
InChIKeyUXCXXEGEBQWADM-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.99
Rot. Bonds3

About methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate

methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 170432075) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID170432075
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Namemethyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1C(C)CN
InChIInChI=1S/C8H12N2O2S/c1-5(3-9)6-7(8(11)12-2)13-4-10-6/h4-5H,3,9H2,1-2H3
InChIKeyUXCXXEGEBQWADM-UHFFFAOYSA-N
XLogP0.99
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate (CID 170432075) is methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1scnc1C(C)CN.
What is the InChIKey of methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is UXCXXEGEBQWADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5(3-9)6-7(8(11)12-2)13-4-10-6/h4-5H,3,9H2,1-2H3.
What are the key properties of methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate?
methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-aminopropan-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170432075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).