5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline

C15H14N2O2S — CID 71567260

IUPAC5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline
SMILESCOCOc1ccc(-c2nc3ccccc3s2)cc1N
InChIInChI=1S/C15H14N2O2S/c1-18-9-19-13-7-6-10(8-11(13)16)15-17-12-4-2-3-5-14(12)20-15/h2-8H,9,16H2,1H3
InChIKeyPHTKDNLYBLGXAZ-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.53
Rot. Bonds4

About 5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline

5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline (PubChem CID 71567260) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline
PubChem CID71567260
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline
SMILESCOCOc1ccc(-c2nc3ccccc3s2)cc1N
InChIInChI=1S/C15H14N2O2S/c1-18-9-19-13-7-6-10(8-11(13)16)15-17-12-4-2-3-5-14(12)20-15/h2-8H,9,16H2,1H3
InChIKeyPHTKDNLYBLGXAZ-UHFFFAOYSA-N
XLogP3.53
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
2-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-(2-methoxyethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 142525652
2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole
CID 50849775
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline
CID 142942990
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
5-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxyaniline
CID 79527850
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 126263509

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline (CID 71567260) is 5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline is COCOc1ccc(-c2nc3ccccc3s2)cc1N.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline?
The InChIKey is PHTKDNLYBLGXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-18-9-19-13-7-6-10(8-11(13)16)15-17-12-4-2-3-5-14(12)20-15/h2-8H,9,16H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline?
5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline has a molecular weight of 286.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline is sourced from PubChem (CID 71567260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).