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

C21H24N4O5S — CID 98356449

IUPACmethyl (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
SMILESCC[C@@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@H](c3ccc([N+](=O)[O-])cc3)N12
InChIInChI=1S/C21H24N4O5S/c1-5-12(2)22-17(26)10-16-11-31-21-23-13(3)18(20(27)30-4)19(24(16)21)14-6-8-15(9-7-14)25(28)29/h6-9,11-12,19H,5,10H2,1-4H3,(H,22,26)/t12-,19+/m1/s1
InChIKeyZOKVJUKWKKGWFH-BLVKFPJESA-N
MW444.51 g/mol
LogP3.65
Rot. Bonds7

About 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

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 (PubChem CID 98356449) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID98356449
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Namemethyl (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
SMILESCC[C@@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@H](c3ccc([N+](=O)[O-])cc3)N12
InChIInChI=1S/C21H24N4O5S/c1-5-12(2)22-17(26)10-16-11-31-21-23-13(3)18(20(27)30-4)19(24(16)21)14-6-8-15(9-7-14)25(28)29/h6-9,11-12,19H,5,10H2,1-4H3,(H,22,26)/t12-,19+/m1/s1
InChIKeyZOKVJUKWKKGWFH-BLVKFPJESA-N
XLogP3.65
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.65
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'}

Analyze 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 with MolForge

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Related Compounds

methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356697
methyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46145451
propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205979
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
2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828778
benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828896
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
3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42827562
(5R)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-N,N,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98422133
propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98203078
propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42832882

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@H](c3ccc([N+](=O)[O-])cc3)N12.
What is the InChIKey of 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?
The InChIKey is ZOKVJUKWKKGWFH-BLVKFPJESA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-5-12(2)22-17(26)10-16-11-31-21-23-13(3)18(20(27)30-4)19(24(16)21)14-6-8-15(9-7-14)25(28)29/h6-9,11-12,19H,5,10H2,1-4H3,(H,22,26)/t12-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 444.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98356449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).