ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate

C13H14N4O3S2 — CID 6468409

IUPACethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncccn2)nc1C
InChIInChI=1S/C13H14N4O3S2/c1-3-20-11(19)10-8(2)16-13(22-10)17-9(18)7-21-12-14-5-4-6-15-12/h4-6H,3,7H2,1-2H3,(H,16,17,18)
InChIKeyRXDDGZRFVQUDQQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.15
Rot. Bonds6

About ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 6468409) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID6468409
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Nameethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncccn2)nc1C
InChIInChI=1S/C13H14N4O3S2/c1-3-20-11(19)10-8(2)16-13(22-10)17-9(18)7-21-12-14-5-4-6-15-12/h4-6H,3,7H2,1-2H3,(H,16,17,18)
InChIKeyRXDDGZRFVQUDQQ-UHFFFAOYSA-N
XLogP2.15
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate (CID 6468409) is ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ncccn2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is RXDDGZRFVQUDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-3-20-11(19)10-8(2)16-13(22-10)17-9(18)7-21-12-14-5-4-6-15-12/h4-6H,3,7H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6468409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).