2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole

C29H17N7S — CID 58480118

IUPAC2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole
SMILESc1cnc(-c2nc(-c3cccnc3)nc(-c3ccc(-c4nc5ccccc5s4)c4ccccc34)n2)nc1
InChIInChI=1S/C29H17N7S/c1-2-9-20-19(8-1)21(12-13-22(20)29-33-23-10-3-4-11-24(23)37-29)26-34-25(18-7-5-14-30-17-18)35-28(36-26)27-31-15-6-16-32-27/h1-17H
InChIKeyHRLPTMIQVIADPR-UHFFFAOYSA-N
MW495.57 g/mol
LogP6.49
Rot. Bonds4

About 2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole

2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole (PubChem CID 58480118) has the molecular formula C29H17N7S and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole
PubChem CID58480118
Molecular FormulaC29H17N7S
Molecular Weight495.57 g/mol
Exact Mass495.13
IUPAC Name2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole
SMILESc1cnc(-c2nc(-c3cccnc3)nc(-c3ccc(-c4nc5ccccc5s4)c4ccccc34)n2)nc1
InChIInChI=1S/C29H17N7S/c1-2-9-20-19(8-1)21(12-13-22(20)29-33-23-10-3-4-11-24(23)37-29)26-34-25(18-7-5-14-30-17-18)35-28(36-26)27-31-15-6-16-32-27/h1-17H
InChIKeyHRLPTMIQVIADPR-UHFFFAOYSA-N
XLogP6.49
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole (CID 58480118) is 2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole is c1cnc(-c2nc(-c3cccnc3)nc(-c3ccc(-c4nc5ccccc5s4)c4ccccc34)n2)nc1.
What is the InChIKey of 2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole?
The InChIKey is HRLPTMIQVIADPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N7S/c1-2-9-20-19(8-1)21(12-13-22(20)29-33-23-10-3-4-11-24(23)37-29)26-34-25(18-7-5-14-30-17-18)35-28(36-26)27-31-15-6-16-32-27/h1-17H.
What are the key properties of 2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole?
2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole has a molecular weight of 495.57 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 58480118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).