5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine

C37H22N4O2S2 — CID 166648456

IUPAC5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine
SMILESc1ccc2oc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5nc6ccccc6s5)o4)cc3)nc2c1
InChIInChI=1S/C37H22N4O2S2/c1-4-10-30-27(7-1)38-35(43-30)23-13-17-25(18-14-23)41(34-22-21-31(42-34)37-40-29-9-3-6-12-33(29)45-37)26-19-15-24(16-20-26)36-39-28-8-2-5-11-32(28)44-36/h1-22H
InChIKeyMNSNOPOXZHMJRV-UHFFFAOYSA-N
MW618.74 g/mol
LogP11.11
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine

5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine (PubChem CID 166648456) has the molecular formula C37H22N4O2S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine
PubChem CID166648456
Molecular FormulaC37H22N4O2S2
Molecular Weight618.74 g/mol
Exact Mass618.12
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine
SMILESc1ccc2oc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5nc6ccccc6s5)o4)cc3)nc2c1
InChIInChI=1S/C37H22N4O2S2/c1-4-10-30-27(7-1)38-35(43-30)23-13-17-25(18-14-23)41(34-22-21-31(42-34)37-40-29-9-3-6-12-33(29)45-37)26-19-15-24(16-20-26)36-39-28-8-2-5-11-32(28)44-36/h1-22H
InChIKeyMNSNOPOXZHMJRV-UHFFFAOYSA-N
XLogP11.11
TPSA68.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 167017597
4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]aniline
CID 176651706
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenyl-N-[4-([1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]aniline
CID 176651596
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine
CID 170160587
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 168844879
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline
CID 167263888
2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole
CID 118672933

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine (CID 166648456) is 5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine is c1ccc2oc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5nc6ccccc6s5)o4)cc3)nc2c1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine?
The InChIKey is MNSNOPOXZHMJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4O2S2/c1-4-10-30-27(7-1)38-35(43-30)23-13-17-25(18-14-23)41(34-22-21-31(42-34)37-40-29-9-3-6-12-33(29)45-37)26-19-15-24(16-20-26)36-39-28-8-2-5-11-32(28)44-36/h1-22H.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine?
5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine has a molecular weight of 618.74 g/mol, XLogP of 11.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine is sourced from PubChem (CID 166648456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).