4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline

C14H14N2OS — CID 45357207

IUPAC4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline
SMILESCOc1ccc2c(c1)SC(c1ccc(N)cc1)N2
InChIInChI=1S/C14H14N2OS/c1-17-11-6-7-12-13(8-11)18-14(16-12)9-2-4-10(15)5-3-9/h2-8,14,16H,15H2,1H3
InChIKeyQCHYVFLGEOBXRL-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.49
Rot. Bonds2

About 4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline

4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline (PubChem CID 45357207) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline
PubChem CID45357207
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline
SMILESCOc1ccc2c(c1)SC(c1ccc(N)cc1)N2
InChIInChI=1S/C14H14N2OS/c1-17-11-6-7-12-13(8-11)18-14(16-12)9-2-4-10(15)5-3-9/h2-8,14,16H,15H2,1H3
InChIKeyQCHYVFLGEOBXRL-UHFFFAOYSA-N
XLogP3.49
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline (CID 45357207) is 4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline is COc1ccc2c(c1)SC(c1ccc(N)cc1)N2.
What is the InChIKey of 4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline?
The InChIKey is QCHYVFLGEOBXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-17-11-6-7-12-13(8-11)18-14(16-12)9-2-4-10(15)5-3-9/h2-8,14,16H,15H2,1H3.
What are the key properties of 4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline?
4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline has a molecular weight of 258.35 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 45357207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).