N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C26H26N4OS2 — CID 11670084

IUPACN-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(C2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIInChI=1S/C26H26N4OS2/c1-31-21-12-8-19(9-13-21)22-15-17-32-26(29-22)28-20-10-6-18(7-11-20)14-16-27-25-30-23-4-2-3-5-24(23)33-25/h2-13,22H,14-17H2,1H3,(H,27,30)(H,28,29)
InChIKeyZWNSUNBUVPBNLO-UHFFFAOYSA-N
MW474.66 g/mol
LogP6.61
Rot. Bonds7

About N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 11670084) has the molecular formula C26H26N4OS2 and a molecular weight of 474.66 g/mol. Its IUPAC name is N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
PubChem CID11670084
Molecular FormulaC26H26N4OS2
Molecular Weight474.66 g/mol
Exact Mass474.15
IUPAC NameN-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(C2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIInChI=1S/C26H26N4OS2/c1-31-21-12-8-19(9-13-21)22-15-17-32-26(29-22)28-20-10-6-18(7-11-20)14-16-27-25-30-23-4-2-3-5-24(23)33-25/h2-13,22H,14-17H2,1H3,(H,27,30)(H,28,29)
InChIKeyZWNSUNBUVPBNLO-UHFFFAOYSA-N
XLogP6.61
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 11670084) is N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is COc1ccc(C2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1.
What is the InChIKey of N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is ZWNSUNBUVPBNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS2/c1-31-21-12-8-19(9-13-21)22-15-17-32-26(29-22)28-20-10-6-18(7-11-20)14-16-27-25-30-23-4-2-3-5-24(23)33-25/h2-13,22H,14-17H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 474.66 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 11670084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).