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

C22H14ClFN4S — CID 51036666

IUPAC4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole
SMILESCc1sc(-c2cncnc2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1
InChIInChI=1S/C22H14ClFN4S/c1-12-21(28-22(29-12)15-9-25-11-26-10-15)13-5-6-18-14(7-13)8-19(27-18)20-16(23)3-2-4-17(20)24/h2-11,27H,1H3
InChIKeyAAFHVKDHDNEIQM-UHFFFAOYSA-N
MW420.90 g/mol
LogP6.52
Rot. Bonds3

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

4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole (PubChem CID 51036666) has the molecular formula C22H14ClFN4S and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole
PubChem CID51036666
Molecular FormulaC22H14ClFN4S
Molecular Weight420.90 g/mol
Exact Mass420.06
IUPAC Name4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole
SMILESCc1sc(-c2cncnc2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1
InChIInChI=1S/C22H14ClFN4S/c1-12-21(28-22(29-12)15-9-25-11-26-10-15)13-5-6-18-14(7-13)8-19(27-18)20-16(23)3-2-4-17(20)24/h2-11,27H,1H3
InChIKeyAAFHVKDHDNEIQM-UHFFFAOYSA-N
XLogP6.52
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole?
The IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole (CID 51036666) is 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole.
What is the SMILES notation for 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole?
The canonical SMILES for 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole is Cc1sc(-c2cncnc2)nc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1.
What is the InChIKey of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole?
The InChIKey is AAFHVKDHDNEIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4S/c1-12-21(28-22(29-12)15-9-25-11-26-10-15)13-5-6-18-14(7-13)8-19(27-18)20-16(23)3-2-4-17(20)24/h2-11,27H,1H3.
What are the key properties of 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole?
4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole has a molecular weight of 420.90 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-6-fluorophenyl)-1H-indol-5-yl]-5-methyl-2-pyrimidin-5-yl-1,3-thiazole is sourced from PubChem (CID 51036666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).