2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

C23H25N7OS2 — CID 59600535

IUPAC2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Sc3nc4ccccc4s3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H25N7OS2/c1-16-24-21(28-22(25-16)30-12-10-29(11-13-30)14-15-31)26-17-6-8-18(9-7-17)32-23-27-19-4-2-3-5-20(19)33-23/h2-9,31H,10-15H2,1H3,(H,24,25,26,28)
InChIKeyANHFJFPQUHXHOS-UHFFFAOYSA-N
MW479.64 g/mol
LogP3.80
Rot. Bonds7

About 2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 59600535) has the molecular formula C23H25N7OS2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID59600535
Molecular FormulaC23H25N7OS2
Molecular Weight479.64 g/mol
Exact Mass479.16
IUPAC Name2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Sc3nc4ccccc4s3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H25N7OS2/c1-16-24-21(28-22(25-16)30-12-10-29(11-13-30)14-15-31)26-17-6-8-18(9-7-17)32-23-27-19-4-2-3-5-20(19)33-23/h2-9,31H,10-15H2,1H3,(H,24,25,26,28)
InChIKeyANHFJFPQUHXHOS-UHFFFAOYSA-N
XLogP3.80
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 59600535) is 2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2ccc(Sc3nc4ccccc4s3)cc2)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is ANHFJFPQUHXHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS2/c1-16-24-21(28-22(25-16)30-12-10-29(11-13-30)14-15-31)26-17-6-8-18(9-7-17)32-23-27-19-4-2-3-5-20(19)33-23/h2-9,31H,10-15H2,1H3,(H,24,25,26,28).
What are the key properties of 2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 479.64 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59600535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).