2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid

C15H12N4O4S2 — CID 42570607

IUPAC2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCc1nn2c(NC(=O)CSc3ccccc3C(=O)O)csc2nc1=O
InChIInChI=1S/C15H12N4O4S2/c1-8-13(21)17-15-19(18-8)11(6-25-15)16-12(20)7-24-10-5-3-2-4-9(10)14(22)23/h2-6H,7H2,1H3,(H,16,20)(H,22,23)
InChIKeySZODIIMWADUCIF-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.89
Rot. Bonds5

About 2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid

2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 42570607) has the molecular formula C15H12N4O4S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID42570607
Molecular FormulaC15H12N4O4S2
Molecular Weight376.42 g/mol
Exact Mass376.03
IUPAC Name2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCc1nn2c(NC(=O)CSc3ccccc3C(=O)O)csc2nc1=O
InChIInChI=1S/C15H12N4O4S2/c1-8-13(21)17-15-19(18-8)11(6-25-15)16-12(20)7-24-10-5-3-2-4-9(10)14(22)23/h2-6H,7H2,1H3,(H,16,20)(H,22,23)
InChIKeySZODIIMWADUCIF-UHFFFAOYSA-N
XLogP1.89
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 42534561
2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetamide
CID 42537952
N-(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 134699936
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
CID 4907237
5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 5303183
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 16795753
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 17497756
2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 47091823
5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid
CID 63172490
2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43238211
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 51151024
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
CID 54881676

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid (CID 42570607) is 2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid is Cc1nn2c(NC(=O)CSc3ccccc3C(=O)O)csc2nc1=O.
What is the InChIKey of 2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is SZODIIMWADUCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S2/c1-8-13(21)17-15-19(18-8)11(6-25-15)16-12(20)7-24-10-5-3-2-4-9(10)14(22)23/h2-6H,7H2,1H3,(H,16,20)(H,22,23).
What are the key properties of 2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid?
2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 376.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)amino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 42570607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).