5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid

C17H15N5O3S — CID 44553358

IUPAC5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid
SMILESC=CCNC(=O)Nc1nc2cc(-c3cncc(C(=O)O)c3)c(C)nc2s1
InChIInChI=1S/C17H15N5O3S/c1-3-4-19-16(25)22-17-21-13-6-12(9(2)20-14(13)26-17)10-5-11(15(23)24)8-18-7-10/h3,5-8H,1,4H2,2H3,(H,23,24)(H2,19,21,22,25)
InChIKeyDHLBKXRWAYYIJE-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.07
Rot. Bonds5

About 5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid

5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid (PubChem CID 44553358) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid
PubChem CID44553358
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid
SMILESC=CCNC(=O)Nc1nc2cc(-c3cncc(C(=O)O)c3)c(C)nc2s1
InChIInChI=1S/C17H15N5O3S/c1-3-4-19-16(25)22-17-21-13-6-12(9(2)20-14(13)26-17)10-5-11(15(23)24)8-18-7-10/h3,5-8H,1,4H2,2H3,(H,23,24)(H2,19,21,22,25)
InChIKeyDHLBKXRWAYYIJE-UHFFFAOYSA-N
XLogP3.07
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid (CID 44553358) is 5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid is C=CCNC(=O)Nc1nc2cc(-c3cncc(C(=O)O)c3)c(C)nc2s1.
What is the InChIKey of 5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid?
The InChIKey is DHLBKXRWAYYIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-3-4-19-16(25)22-17-21-13-6-12(9(2)20-14(13)26-17)10-5-11(15(23)24)8-18-7-10/h3,5-8H,1,4H2,2H3,(H,23,24)(H2,19,21,22,25).
What are the key properties of 5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid?
5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid has a molecular weight of 369.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 44553358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).