ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate

C13H15N5O4S2 — CID 135439707

IUPACethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)s1
InChIInChI=1S/C13H15N5O4S2/c1-2-22-11(21)3-7-5-15-12(24-7)18-10(20)6-23-13-16-8(14)4-9(19)17-13/h4-5H,2-3,6H2,1H3,(H,15,18,20)(H3,14,16,17,19)
InChIKeyDNZFGKIKFLLMFX-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.64
Rot. Bonds7

About ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate

ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate (PubChem CID 135439707) has the molecular formula C13H15N5O4S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate
PubChem CID135439707
Molecular FormulaC13H15N5O4S2
Molecular Weight369.43 g/mol
Exact Mass369.06
IUPAC Nameethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)s1
InChIInChI=1S/C13H15N5O4S2/c1-2-22-11(21)3-7-5-15-12(24-7)18-10(20)6-23-13-16-8(14)4-9(19)17-13/h4-5H,2-3,6H2,1H3,(H,15,18,20)(H3,14,16,17,19)
InChIKeyDNZFGKIKFLLMFX-UHFFFAOYSA-N
XLogP0.64
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate (CID 135439707) is ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1cnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)s1.
What is the InChIKey of ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate?
The InChIKey is DNZFGKIKFLLMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S2/c1-2-22-11(21)3-7-5-15-12(24-7)18-10(20)6-23-13-16-8(14)4-9(19)17-13/h4-5H,2-3,6H2,1H3,(H,15,18,20)(H3,14,16,17,19).
What are the key properties of ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate?
ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate has a molecular weight of 369.43 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 135439707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).