5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol

C22H17N3OS2 — CID 151353831

IUPAC5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol
SMILESSN1OC(c2ccc(-c3cc4ccccc4[nH]3)cc2)=CC1(S)c1cccnc1
InChIInChI=1S/C22H17N3OS2/c27-22(18-5-3-11-23-14-18)13-21(26-25(22)28)16-9-7-15(8-10-16)20-12-17-4-1-2-6-19(17)24-20/h1-14,24,27-28H
InChIKeyONAYWCIJBUZUDY-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.45
Rot. Bonds3

About 5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol

5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol (PubChem CID 151353831) has the molecular formula C22H17N3OS2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol.

Molecular Properties

Compound Name5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol
PubChem CID151353831
Molecular FormulaC22H17N3OS2
Molecular Weight403.53 g/mol
Exact Mass403.08
IUPAC Name5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol
SMILESSN1OC(c2ccc(-c3cc4ccccc4[nH]3)cc2)=CC1(S)c1cccnc1
InChIInChI=1S/C22H17N3OS2/c27-22(18-5-3-11-23-14-18)13-21(26-25(22)28)16-9-7-15(8-10-16)20-12-17-4-1-2-6-19(17)24-20/h1-14,24,27-28H
InChIKeyONAYWCIJBUZUDY-UHFFFAOYSA-N
XLogP5.45
TPSA41.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol?
The IUPAC name of 5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol (CID 151353831) is 5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol.
What is the SMILES notation for 5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol?
The canonical SMILES for 5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol is SN1OC(c2ccc(-c3cc4ccccc4[nH]3)cc2)=CC1(S)c1cccnc1.
What is the InChIKey of 5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol?
The InChIKey is ONAYWCIJBUZUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS2/c27-22(18-5-3-11-23-14-18)13-21(26-25(22)28)16-9-7-15(8-10-16)20-12-17-4-1-2-6-19(17)24-20/h1-14,24,27-28H.
What are the key properties of 5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol?
5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol has a molecular weight of 403.53 g/mol, XLogP of 5.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-indol-2-yl)phenyl]-3-pyridin-3-yl-2-sulfanyl-1,2-oxazole-3-thiol is sourced from PubChem (CID 151353831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).