ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride

C14H17ClN4O4S2 — CID 135449487

IUPACethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nc(C)cc(=O)[nH]2)n1.Cl
InChIInChI=1S/C14H16N4O4S2.ClH/c1-3-22-12(21)5-9-6-23-14(16-9)18-11(20)7-24-13-15-8(2)4-10(19)17-13;/h4,6H,3,5,7H2,1-2H3,(H,15,17,19)(H,16,18,20);1H
InChIKeyLCNCIGFXLJTJMD-UHFFFAOYSA-N
MW404.90 g/mol
LogP1.79
Rot. Bonds7

About ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride

ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride (PubChem CID 135449487) has the molecular formula C14H17ClN4O4S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride
PubChem CID135449487
Molecular FormulaC14H17ClN4O4S2
Molecular Weight404.90 g/mol
Exact Mass404.04
IUPAC Nameethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nc(C)cc(=O)[nH]2)n1.Cl
InChIInChI=1S/C14H16N4O4S2.ClH/c1-3-22-12(21)5-9-6-23-14(16-9)18-11(20)7-24-13-15-8(2)4-10(19)17-13;/h4,6H,3,5,7H2,1-2H3,(H,15,17,19)(H,16,18,20);1H
InChIKeyLCNCIGFXLJTJMD-UHFFFAOYSA-N
XLogP1.79
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride (CID 135449487) is ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride is CCOC(=O)Cc1csc(NC(=O)CSc2nc(C)cc(=O)[nH]2)n1.Cl.
What is the InChIKey of ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride?
The InChIKey is LCNCIGFXLJTJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S2.ClH/c1-3-22-12(21)5-9-6-23-14(16-9)18-11(20)7-24-13-15-8(2)4-10(19)17-13;/h4,6H,3,5,7H2,1-2H3,(H,15,17,19)(H,16,18,20);1H.
What are the key properties of ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride?
ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride has a molecular weight of 404.90 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate;hydrochloride is sourced from PubChem (CID 135449487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).