methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C20H20N4O5S — CID 98356697

IUPACmethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O5S/c1-11-17(19(26)29-2)18(12-3-7-14(8-4-12)24(27)28)23-15(10-30-20(23)21-11)9-16(25)22-13-5-6-13/h3-4,7-8,10,13,18H,5-6,9H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyRINUAEOSYFYLJS-SFHVURJKSA-N
MW428.47 g/mol
LogP3.01
Rot. Bonds6

About methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356697) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98356697
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Namemethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O5S/c1-11-17(19(26)29-2)18(12-3-7-14(8-4-12)24(27)28)23-15(10-30-20(23)21-11)9-16(25)22-13-5-6-13/h3-4,7-8,10,13,18H,5-6,9H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyRINUAEOSYFYLJS-SFHVURJKSA-N
XLogP3.01
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356663
methyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356449
methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98425183
methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46145443
2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829937
propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357242
methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46172261
methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98389483
methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98640194
methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358139
methyl 3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827904
2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98155055

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356697) is methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RINUAEOSYFYLJS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-11-17(19(26)29-2)18(12-3-7-14(8-4-12)24(27)28)23-15(10-30-20(23)21-11)9-16(25)22-13-5-6-13/h3-4,7-8,10,13,18H,5-6,9H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).