methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate

C17H15N3O5S2 — CID 54691568

IUPACmethyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1
InChIInChI=1S/C17H15N3O5S2/c1-8-3-4-9(16(24)25-2)5-10(8)18-13(23)7-26-17-20-15-14(27-17)11(21)6-12(22)19-15/h3-6H,7H2,1-2H3,(H,18,23)(H2,19,21,22)
InChIKeyZSOGCZXBELNVFW-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.52
Rot. Bonds5

About methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate (PubChem CID 54691568) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
PubChem CID54691568
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Namemethyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1
InChIInChI=1S/C17H15N3O5S2/c1-8-3-4-9(16(24)25-2)5-10(8)18-13(23)7-26-17-20-15-14(27-17)11(21)6-12(22)19-15/h3-6H,7H2,1-2H3,(H,18,23)(H2,19,21,22)
InChIKeyZSOGCZXBELNVFW-UHFFFAOYSA-N
XLogP2.52
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135720178
2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 54691545
N-(3-chloro-4-fluorophenyl)-2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide
CID 54737161
methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate
CID 27068035
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 17429730
methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate
CID 34247171
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 54693366
methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
CID 24685390
methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate
CID 4852412
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate (CID 54691568) is methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1.
What is the InChIKey of methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate?
The InChIKey is ZSOGCZXBELNVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c1-8-3-4-9(16(24)25-2)5-10(8)18-13(23)7-26-17-20-15-14(27-17)11(21)6-12(22)19-15/h3-6H,7H2,1-2H3,(H,18,23)(H2,19,21,22).
What are the key properties of methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate has a molecular weight of 405.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 54691568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).