5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid

C16H11ClN6O3S — CID 139481585

IUPAC5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid
SMILESCn1cc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)cc(C(=O)O)c1=O
InChIInChI=1S/C16H11ClN6O3S/c1-23-6-7(4-8(14(23)24)15(25)26)13-20-16(27-22-13)19-11-3-2-10-9(12(11)17)5-18-21-10/h2-6H,1H3,(H,18,21)(H,25,26)(H,19,20,22)
InChIKeyXACKOAQMXHQQOP-UHFFFAOYSA-N
MW402.82 g/mol
LogP2.88
Rot. Bonds4

About 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid

5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 139481585) has the molecular formula C16H11ClN6O3S and a molecular weight of 402.82 g/mol. Its IUPAC name is 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID139481585
Molecular FormulaC16H11ClN6O3S
Molecular Weight402.82 g/mol
Exact Mass402.03
IUPAC Name5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid
SMILESCn1cc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)cc(C(=O)O)c1=O
InChIInChI=1S/C16H11ClN6O3S/c1-23-6-7(4-8(14(23)24)15(25)26)13-20-16(27-22-13)19-11-3-2-10-9(12(11)17)5-18-21-10/h2-6H,1H3,(H,18,21)(H,25,26)(H,19,20,22)
InChIKeyXACKOAQMXHQQOP-UHFFFAOYSA-N
XLogP2.88
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid (CID 139481585) is 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid is Cn1cc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)cc(C(=O)O)c1=O.
What is the InChIKey of 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is XACKOAQMXHQQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6O3S/c1-23-6-7(4-8(14(23)24)15(25)26)13-20-16(27-22-13)19-11-3-2-10-9(12(11)17)5-18-21-10/h2-6H,1H3,(H,18,21)(H,25,26)(H,19,20,22).
What are the key properties of 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid?
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 402.82 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 139481585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).