(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C20H20ClN3O4S2 — CID 46793424

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C20H20ClN3O4S2/c1-12-11-30-20-22-13(9-17(25)24(12)20)10-28-19(27)16(7-8-29-2)23-18(26)14-5-3-4-6-15(14)21/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,23,26)
InChIKeyFPKNBZNSCXXZRF-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.31
Rot. Bonds8

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 46793424) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID46793424
Molecular FormulaC20H20ClN3O4S2
Molecular Weight465.98 g/mol
Exact Mass465.06
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C20H20ClN3O4S2/c1-12-11-30-20-22-13(9-17(25)24(12)20)10-28-19(27)16(7-8-29-2)23-18(26)14-5-3-4-6-15(14)21/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,23,26)
InChIKeyFPKNBZNSCXXZRF-UHFFFAOYSA-N
XLogP3.31
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926545
2-chloro-N-[(2R)-4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2463723
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 29406255
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645402
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55562324
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793430
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
CID 55385559
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55473645
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
(5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55475176
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322430

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 46793424) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)n2c(C)csc2n1.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is FPKNBZNSCXXZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-12-11-30-20-22-13(9-17(25)24(12)20)10-28-19(27)16(7-8-29-2)23-18(26)14-5-3-4-6-15(14)21/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,23,26).
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 465.98 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 46793424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).