2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid

C16H14N4O3S2 — CID 177216773

IUPAC2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid
SMILESCOc1cc(C)c(Sc2cnc(Nc3cnccn3)s2)cc1C(=O)O
InChIInChI=1S/C16H14N4O3S2/c1-9-5-11(23-2)10(15(21)22)6-12(9)24-14-8-19-16(25-14)20-13-7-17-3-4-18-13/h3-8H,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyYSBYBLORKIJEEM-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.84
Rot. Bonds6

About 2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid

2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid (PubChem CID 177216773) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid
PubChem CID177216773
Molecular FormulaC16H14N4O3S2
Molecular Weight374.45 g/mol
Exact Mass374.05
IUPAC Name2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid
SMILESCOc1cc(C)c(Sc2cnc(Nc3cnccn3)s2)cc1C(=O)O
InChIInChI=1S/C16H14N4O3S2/c1-9-5-11(23-2)10(15(21)22)6-12(9)24-14-8-19-16(25-14)20-13-7-17-3-4-18-13/h3-8H,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyYSBYBLORKIJEEM-UHFFFAOYSA-N
XLogP3.84
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
The IUPAC name of 2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid (CID 177216773) is 2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid is COc1cc(C)c(Sc2cnc(Nc3cnccn3)s2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
The InChIKey is YSBYBLORKIJEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c1-9-5-11(23-2)10(15(21)22)6-12(9)24-14-8-19-16(25-14)20-13-7-17-3-4-18-13/h3-8H,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid has a molecular weight of 374.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid is sourced from PubChem (CID 177216773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).