2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid

C19H19ClN4O4S2 — CID 66780118

IUPAC2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCc1c(Cl)cccc1Cn1c(SCC(=O)O)nc(=O)c2sc(N3CCOCC3)nc21
InChIInChI=1S/C19H19ClN4O4S2/c1-11-12(3-2-4-13(11)20)9-24-16-15(17(27)22-19(24)29-10-14(25)26)30-18(21-16)23-5-7-28-8-6-23/h2-4H,5-10H2,1H3,(H,25,26)
InChIKeyBAFZKCJTJOBLQE-UHFFFAOYSA-N
MW466.97 g/mol
LogP2.88
Rot. Bonds6

About 2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid

2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (PubChem CID 66780118) has the molecular formula C19H19ClN4O4S2 and a molecular weight of 466.97 g/mol. Its IUPAC name is 2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
PubChem CID66780118
Molecular FormulaC19H19ClN4O4S2
Molecular Weight466.97 g/mol
Exact Mass466.05
IUPAC Name2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
SMILESCc1c(Cl)cccc1Cn1c(SCC(=O)O)nc(=O)c2sc(N3CCOCC3)nc21
InChIInChI=1S/C19H19ClN4O4S2/c1-11-12(3-2-4-13(11)20)9-24-16-15(17(27)22-19(24)29-10-14(25)26)30-18(21-16)23-5-7-28-8-6-23/h2-4H,5-10H2,1H3,(H,25,26)
InChIKeyBAFZKCJTJOBLQE-UHFFFAOYSA-N
XLogP2.88
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (CID 66780118) is 2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is Cc1c(Cl)cccc1Cn1c(SCC(=O)O)nc(=O)c2sc(N3CCOCC3)nc21.
What is the InChIKey of 2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
The InChIKey is BAFZKCJTJOBLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S2/c1-11-12(3-2-4-13(11)20)9-24-16-15(17(27)22-19(24)29-10-14(25)26)30-18(21-16)23-5-7-28-8-6-23/h2-4H,5-10H2,1H3,(H,25,26).
What are the key properties of 2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?
2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid has a molecular weight of 466.97 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 66780118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).