methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate

C17H14ClN3O3S2 — CID 135780628

IUPACmethyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCc2csc(-c3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C17H14ClN3O3S2/c1-24-15(23)7-12-6-14(22)21-17(20-12)26-9-13-8-25-16(19-13)10-2-4-11(18)5-3-10/h2-6,8H,7,9H2,1H3,(H,20,21,22)
InChIKeyIYAYFMYULMPPDX-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135780628) has the molecular formula C17H14ClN3O3S2 and a molecular weight of 407.90 g/mol. Its IUPAC name is methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135780628
Molecular FormulaC17H14ClN3O3S2
Molecular Weight407.90 g/mol
Exact Mass407.02
IUPAC Namemethyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCc2csc(-c3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C17H14ClN3O3S2/c1-24-15(23)7-12-6-14(22)21-17(20-12)26-9-13-8-25-16(19-13)10-2-4-11(18)5-3-10/h2-6,8H,7,9H2,1H3,(H,20,21,22)
InChIKeyIYAYFMYULMPPDX-UHFFFAOYSA-N
XLogP3.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
methyl 2-[2-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734702
methyl 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetate
CID 106847709
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596918
methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate
CID 135780647
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780673
methyl 2-[2-[(2R)-2-cyanopropyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780666
methyl 2-[2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780507
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18207023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135780628) is methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCc2csc(-c3ccc(Cl)cc3)n2)n1.
What is the InChIKey of methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is IYAYFMYULMPPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S2/c1-24-15(23)7-12-6-14(22)21-17(20-12)26-9-13-8-25-16(19-13)10-2-4-11(18)5-3-10/h2-6,8H,7,9H2,1H3,(H,20,21,22).
What are the key properties of methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 407.90 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).