5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C17H17N3O5S — CID 120522862

IUPAC5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2cnc3sc(C)c(C)n3c2=O)cc1C(=O)O
InChIInChI=1S/C17H17N3O5S/c1-8-10(3)26-17-18-6-13(15(22)20(8)17)14(21)19(4)7-11-5-12(16(23)24)9(2)25-11/h5-6H,7H2,1-4H3,(H,23,24)
InChIKeyMQJKBTJKLGUACK-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.24
Rot. Bonds4

About 5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 120522862) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID120522862
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2cnc3sc(C)c(C)n3c2=O)cc1C(=O)O
InChIInChI=1S/C17H17N3O5S/c1-8-10(3)26-17-18-6-13(15(22)20(8)17)14(21)19(4)7-11-5-12(16(23)24)9(2)25-11/h5-6H,7H2,1-4H3,(H,23,24)
InChIKeyMQJKBTJKLGUACK-UHFFFAOYSA-N
XLogP2.24
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 120522862) is 5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)c2cnc3sc(C)c(C)n3c2=O)cc1C(=O)O.
What is the InChIKey of 5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is MQJKBTJKLGUACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-8-10(3)26-17-18-6-13(15(22)20(8)17)14(21)19(4)7-11-5-12(16(23)24)9(2)25-11/h5-6H,7H2,1-4H3,(H,23,24).
What are the key properties of 5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 375.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 120522862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).