1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol

C25H19ClN2O2S — CID 71741177

IUPAC1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol
SMILESCOc1ccc(C(Nc2nc3ccc(Cl)cc3s2)c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C25H19ClN2O2S/c1-30-18-10-6-16(7-11-18)24(23-19-5-3-2-4-15(19)8-13-21(23)29)28-25-27-20-12-9-17(26)14-22(20)31-25/h2-14,24,29H,1H3,(H,27,28)
InChIKeyHMKRSMRNWBKFQM-UHFFFAOYSA-N
MW446.96 g/mol
LogP7.02
Rot. Bonds5

About 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol

1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol (PubChem CID 71741177) has the molecular formula C25H19ClN2O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol
PubChem CID71741177
Molecular FormulaC25H19ClN2O2S
Molecular Weight446.96 g/mol
Exact Mass446.09
IUPAC Name1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol
SMILESCOc1ccc(C(Nc2nc3ccc(Cl)cc3s2)c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C25H19ClN2O2S/c1-30-18-10-6-16(7-11-18)24(23-19-5-3-2-4-15(19)8-13-21(23)29)28-25-27-20-12-9-17(26)14-22(20)31-25/h2-14,24,29H,1H3,(H,27,28)
InChIKeyHMKRSMRNWBKFQM-UHFFFAOYSA-N
XLogP7.02
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 57.02
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-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol
CID 177256699
N-[(S)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-4-methoxybenzamide
CID 2278763
1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol
CID 155568200
1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol
CID 155562856
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 877378
1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol
CID 155535590
N-[(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-methoxybenzamide
CID 2897217
1-[1-(4-methoxyphenyl)ethyl]naphthalen-2-ol
CID 101441341
5-[(R)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-6-ol
CID 7379855
N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide
CID 2876947
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
6-chloro-N-(1-methoxy-3-methylbutan-2-yl)-1,3-benzothiazol-2-amine
CID 79525887

Frequently Asked Questions

What is the IUPAC name of 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol?
The IUPAC name of 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol (CID 71741177) is 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol?
The canonical SMILES for 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol is COc1ccc(C(Nc2nc3ccc(Cl)cc3s2)c2c(O)ccc3ccccc23)cc1.
What is the InChIKey of 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol?
The InChIKey is HMKRSMRNWBKFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O2S/c1-30-18-10-6-16(7-11-18)24(23-19-5-3-2-4-15(19)8-13-21(23)29)28-25-27-20-12-9-17(26)14-22(20)31-25/h2-14,24,29H,1H3,(H,27,28).
What are the key properties of 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol?
1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol has a molecular weight of 446.96 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol is sourced from PubChem (CID 71741177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).