N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine

C23H20N4O2S — CID 71219144

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine
SMILESCOc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)nn(C)c2cc1OC
InChIInChI=1S/C23H20N4O2S/c1-27-18-13-20(29-3)19(28-2)12-16(18)22(26-27)24-15-10-8-14(9-11-15)23-25-17-6-4-5-7-21(17)30-23/h4-13H,1-3H3,(H,24,26)
InChIKeyRZFMCELAFORHBM-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.61
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine (PubChem CID 71219144) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine
PubChem CID71219144
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine
SMILESCOc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)nn(C)c2cc1OC
InChIInChI=1S/C23H20N4O2S/c1-27-18-13-20(29-3)19(28-2)12-16(18)22(26-27)24-15-10-8-14(9-11-15)23-25-17-6-4-5-7-21(17)30-23/h4-13H,1-3H3,(H,24,26)
InChIKeyRZFMCELAFORHBM-UHFFFAOYSA-N
XLogP5.61
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225635
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 166918168
2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole
CID 50849775
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
4-(1,3-benzothiazol-2-yl)-N-ethylaniline
CID 83380375
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 46381160
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 46381141

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine (CID 71219144) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine is COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)nn(C)c2cc1OC.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine?
The InChIKey is RZFMCELAFORHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-27-18-13-20(29-3)19(28-2)12-16(18)22(26-27)24-15-10-8-14(9-11-15)23-25-17-6-4-5-7-21(17)30-23/h4-13H,1-3H3,(H,24,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine has a molecular weight of 416.51 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine is sourced from PubChem (CID 71219144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).