2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol

C27H27Cl2N7OS2 — CID 137034993

IUPAC2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/c1ccc2nc(Sc3nc(N4CCCCC4)nc(N4CCCCC4)n3)sc2c1
InChIInChI=1S/C27H27Cl2N7OS2/c28-18-13-17(23(37)20(29)14-18)16-30-19-7-8-21-22(15-19)38-27(31-21)39-26-33-24(35-9-3-1-4-10-35)32-25(34-26)36-11-5-2-6-12-36/h7-8,13-16,37H,1-6,9-12H2/b30-16+
InChIKeyTZTRAGMQSNGAFU-OKCVXOCRSA-N
MW600.60 g/mol
LogP7.38
Rot. Bonds6

About 2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol

2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol (PubChem CID 137034993) has the molecular formula C27H27Cl2N7OS2 and a molecular weight of 600.60 g/mol. Its IUPAC name is 2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
PubChem CID137034993
Molecular FormulaC27H27Cl2N7OS2
Molecular Weight600.60 g/mol
Exact Mass599.11
IUPAC Name2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/c1ccc2nc(Sc3nc(N4CCCCC4)nc(N4CCCCC4)n3)sc2c1
InChIInChI=1S/C27H27Cl2N7OS2/c28-18-13-17(23(37)20(29)14-18)16-30-19-7-8-21-22(15-19)38-27(31-21)39-26-33-24(35-9-3-1-4-10-35)32-25(34-26)36-11-5-2-6-12-36/h7-8,13-16,37H,1-6,9-12H2/b30-16+
InChIKeyTZTRAGMQSNGAFU-OKCVXOCRSA-N
XLogP7.38
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.60
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol (CID 137034993) is 2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol is Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2nc(Sc3nc(N4CCCCC4)nc(N4CCCCC4)n3)sc2c1.
What is the InChIKey of 2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
The InChIKey is TZTRAGMQSNGAFU-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H27Cl2N7OS2/c28-18-13-17(23(37)20(29)14-18)16-30-19-7-8-21-22(15-19)38-27(31-21)39-26-33-24(35-9-3-1-4-10-35)32-25(34-26)36-11-5-2-6-12-36/h7-8,13-16,37H,1-6,9-12H2/b30-16+.
What are the key properties of 2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol has a molecular weight of 600.60 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol is sourced from PubChem (CID 137034993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).