4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole

C48H36Cl2F2N8S2 — CID 159133984

IUPAC4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole
SMILESCC(C)c1sc(-c2cnccn2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1.CC(C)c1sc(-c2cnccn2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1
InChIInChI=1S/2C24H18ClFN4S/c2*1-13(2)23-22(30-24(31-23)20-12-27-8-9-28-20)14-6-7-18-15(10-14)11-19(29-18)21-16(25)4-3-5-17(21)26/h2*3-13,29H,1-2H3
InChIKeyKHGBIARTVFUGIT-UHFFFAOYSA-N
MW897.91 g/mol
LogP14.66
Rot. Bonds8

About 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole

4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole (PubChem CID 159133984) has the molecular formula C48H36Cl2F2N8S2 and a molecular weight of 897.91 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole
PubChem CID159133984
Molecular FormulaC48H36Cl2F2N8S2
Molecular Weight897.91 g/mol
Exact Mass896.18
IUPAC Name4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole
SMILESCC(C)c1sc(-c2cnccn2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1.CC(C)c1sc(-c2cnccn2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1
InChIInChI=1S/2C24H18ClFN4S/c2*1-13(2)23-22(30-24(31-23)20-12-27-8-9-28-20)14-6-7-18-15(10-14)11-19(29-18)21-16(25)4-3-5-17(21)26/h2*3-13,29H,1-2H3
InChIKeyKHGBIARTVFUGIT-UHFFFAOYSA-N
XLogP14.66
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.91
LogP ≤ 514.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole?
The IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole (CID 159133984) is 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole?
The canonical SMILES for 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole is CC(C)c1sc(-c2cnccn2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1.CC(C)c1sc(-c2cnccn2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1.
What is the InChIKey of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole?
The InChIKey is KHGBIARTVFUGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18ClFN4S/c2*1-13(2)23-22(30-24(31-23)20-12-27-8-9-28-20)14-6-7-18-15(10-14)11-19(29-18)21-16(25)4-3-5-17(21)26/h2*3-13,29H,1-2H3.
What are the key properties of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole?
4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole has a molecular weight of 897.91 g/mol, XLogP of 14.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-propan-2-yl-2-pyrazin-2-yl-1,3-thiazole is sourced from PubChem (CID 159133984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).