1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol

C25H20N2OS2 — CID 177256699

IUPAC1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol
SMILESCSc1ccc(C(Nc2nc3ccccc3s2)c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C25H20N2OS2/c1-29-18-13-10-17(11-14-18)24(27-25-26-20-8-4-5-9-22(20)30-25)23-19-7-3-2-6-16(19)12-15-21(23)28/h2-15,24,28H,1H3,(H,26,27)
InChIKeyWMVPZOYJVORQIH-UHFFFAOYSA-N
MW428.58 g/mol
LogP7.08
Rot. Bonds5

About 1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol

1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol (PubChem CID 177256699) has the molecular formula C25H20N2OS2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol
PubChem CID177256699
Molecular FormulaC25H20N2OS2
Molecular Weight428.58 g/mol
Exact Mass428.10
IUPAC Name1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol
SMILESCSc1ccc(C(Nc2nc3ccccc3s2)c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C25H20N2OS2/c1-29-18-13-10-17(11-14-18)24(27-25-26-20-8-4-5-9-22(20)30-25)23-19-7-3-2-6-16(19)12-15-21(23)28/h2-15,24,28H,1H3,(H,26,27)
InChIKeyWMVPZOYJVORQIH-UHFFFAOYSA-N
XLogP7.08
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol
CID 71741177
2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol
CID 135029307
[(2-hydroxynaphthalen-1-yl)-(4-hydroxyphenyl)methyl]urea
CID 101497401
N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 42962067
N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
CID 28533165
2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
CID 651739
1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol
CID 155568200
(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
CID 779271
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol
CID 155562856
2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol
CID 79246244
N-(4-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 43372307

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol?
The IUPAC name of 1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol (CID 177256699) is 1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol is CSc1ccc(C(Nc2nc3ccccc3s2)c2c(O)ccc3ccccc23)cc1.
What is the InChIKey of 1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol?
The InChIKey is WMVPZOYJVORQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2OS2/c1-29-18-13-10-17(11-14-18)24(27-25-26-20-8-4-5-9-22(20)30-25)23-19-7-3-2-6-16(19)12-15-21(23)28/h2-15,24,28H,1H3,(H,26,27).
What are the key properties of 1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol?
1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol has a molecular weight of 428.58 g/mol, XLogP of 7.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol is sourced from PubChem (CID 177256699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).