N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine

C31H27N3O2S — CID 22960237

IUPACN,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine
SMILESCCN(CC)c1ccc2nc(-c3ccc(-c4ccc(-c5nc6ccc(OC)cc6o5)cc4)cc3)sc2c1
InChIInChI=1S/C31H27N3O2S/c1-4-34(5-2)24-14-16-27-29(18-24)37-31(33-27)23-12-8-21(9-13-23)20-6-10-22(11-7-20)30-32-26-17-15-25(35-3)19-28(26)36-30/h6-19H,4-5H2,1-3H3
InChIKeyPUTCPLGZKYMHSE-UHFFFAOYSA-N
MW505.64 g/mol
LogP8.29
Rot. Bonds7

About N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine

N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine (PubChem CID 22960237) has the molecular formula C31H27N3O2S and a molecular weight of 505.64 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine
PubChem CID22960237
Molecular FormulaC31H27N3O2S
Molecular Weight505.64 g/mol
Exact Mass505.18
IUPAC NameN,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine
SMILESCCN(CC)c1ccc2nc(-c3ccc(-c4ccc(-c5nc6ccc(OC)cc6o5)cc4)cc3)sc2c1
InChIInChI=1S/C31H27N3O2S/c1-4-34(5-2)24-14-16-27-29(18-24)37-31(33-27)23-12-8-21(9-13-23)20-6-10-22(11-7-20)30-32-26-17-15-25(35-3)19-28(26)36-30/h6-19H,4-5H2,1-3H3
InChIKeyPUTCPLGZKYMHSE-UHFFFAOYSA-N
XLogP8.29
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine (CID 22960237) is N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine is CCN(CC)c1ccc2nc(-c3ccc(-c4ccc(-c5nc6ccc(OC)cc6o5)cc4)cc3)sc2c1.
What is the InChIKey of N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine?
The InChIKey is PUTCPLGZKYMHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O2S/c1-4-34(5-2)24-14-16-27-29(18-24)37-31(33-27)23-12-8-21(9-13-23)20-6-10-22(11-7-20)30-32-26-17-15-25(35-3)19-28(26)36-30/h6-19H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine?
N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine has a molecular weight of 505.64 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 22960237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).