2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid

C18H13N5O2S2 — CID 18708550

IUPAC2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Sc2nnc(-c3ccccn3)n2-c2ccccc2)n1
InChIInChI=1S/C18H13N5O2S2/c24-15(25)10-12-11-26-18(20-12)27-17-22-21-16(14-8-4-5-9-19-14)23(17)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,24,25)
InChIKeyBOTVOZUZWLXSRD-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.56
Rot. Bonds6

About 2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 18708550) has the molecular formula C18H13N5O2S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID18708550
Molecular FormulaC18H13N5O2S2
Molecular Weight395.47 g/mol
Exact Mass395.05
IUPAC Name2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Sc2nnc(-c3ccccn3)n2-c2ccccc2)n1
InChIInChI=1S/C18H13N5O2S2/c24-15(25)10-12-11-26-18(20-12)27-17-22-21-16(14-8-4-5-9-19-14)23(17)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,24,25)
InChIKeyBOTVOZUZWLXSRD-UHFFFAOYSA-N
XLogP3.56
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 18708550) is 2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(Sc2nnc(-c3ccccn3)n2-c2ccccc2)n1.
What is the InChIKey of 2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BOTVOZUZWLXSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S2/c24-15(25)10-12-11-26-18(20-12)27-17-22-21-16(14-8-4-5-9-19-14)23(17)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,24,25).
What are the key properties of 2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 395.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 18708550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).