2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid

C19H19N3O6S — CID 46144981

IUPAC2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N2C(CC(=O)O)=CSC2=N1
InChIInChI=1S/C19H19N3O6S/c1-10(2)28-18(25)16-11(3)20-19-21(14(9-29-19)8-15(23)24)17(16)12-5-4-6-13(7-12)22(26)27/h4-7,9-10,17H,8H2,1-3H3,(H,23,24)
InChIKeyPWRSBIFBHOKFQH-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.60
Rot. Bonds6

About 2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid

2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid (PubChem CID 46144981) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
PubChem CID46144981
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N2C(CC(=O)O)=CSC2=N1
InChIInChI=1S/C19H19N3O6S/c1-10(2)28-18(25)16-11(3)20-19-21(14(9-29-19)8-15(23)24)17(16)12-5-4-6-13(7-12)22(26)27/h4-7,9-10,17H,8H2,1-3H3,(H,23,24)
InChIKeyPWRSBIFBHOKFQH-UHFFFAOYSA-N
XLogP3.60
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.60
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
propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831741
methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827960
prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830067
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
prop-2-enyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357771
prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357772
propan-2-yl (5S)-5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98206041
propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205681
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
propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98441904
propan-2-yl (5R)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98260988

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid (CID 46144981) is 2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid is CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N2C(CC(=O)O)=CSC2=N1.
What is the InChIKey of 2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The InChIKey is PWRSBIFBHOKFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-10(2)28-18(25)16-11(3)20-19-21(14(9-29-19)8-15(23)24)17(16)12-5-4-6-13(7-12)22(26)27/h4-7,9-10,17H,8H2,1-3H3,(H,23,24).
What are the key properties of 2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid has a molecular weight of 417.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 46144981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).