N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine

C27H20N4S2 — CID 14688876

IUPACN-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(Nc3ccc(Cc4ccc(Nc5nc6ccccc6s5)cc4)cc3)nc2c1
InChIInChI=1S/C27H20N4S2/c1-3-7-24-22(5-1)30-26(32-24)28-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)29-27-31-23-6-2-4-8-25(23)33-27/h1-16H,17H2,(H,28,30)(H,29,31)
InChIKeyWKHBCJPSOQDEPS-UHFFFAOYSA-N
MW464.62 g/mol
LogP7.98
Rot. Bonds6

About N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine

N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 14688876) has the molecular formula C27H20N4S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
PubChem CID14688876
Molecular FormulaC27H20N4S2
Molecular Weight464.62 g/mol
Exact Mass464.11
IUPAC NameN-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(Nc3ccc(Cc4ccc(Nc5nc6ccccc6s5)cc4)cc3)nc2c1
InChIInChI=1S/C27H20N4S2/c1-3-7-24-22(5-1)30-26(32-24)28-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)29-27-31-23-6-2-4-8-25(23)33-27/h1-16H,17H2,(H,28,30)(H,29,31)
InChIKeyWKHBCJPSOQDEPS-UHFFFAOYSA-N
XLogP7.98
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-(4-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 2360618
N-naphthalen-2-yl-1,3-benzothiazol-2-amine
CID 54164580
4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544317
N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine
CID 22603053
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
4-(1,3-benzothiazol-2-ylamino)-2-fluorophenol;hydrochloride
CID 142733952
N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627877
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 143137295
1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135222667
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine (CID 14688876) is N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine is c1ccc2sc(Nc3ccc(Cc4ccc(Nc5nc6ccccc6s5)cc4)cc3)nc2c1.
What is the InChIKey of N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is WKHBCJPSOQDEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4S2/c1-3-7-24-22(5-1)30-26(32-24)28-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)29-27-31-23-6-2-4-8-25(23)33-27/h1-16H,17H2,(H,28,30)(H,29,31).
What are the key properties of N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 464.62 g/mol, XLogP of 7.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 14688876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).