ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline

C18H24N2OS — CID 143177376

IUPACethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline
SMILESCC.CNc1ccc(C2Nc3ccc(OC)cc3S2)cc1C
InChIInChI=1S/C16H18N2OS.C2H6/c1-10-8-11(4-6-13(10)17-2)16-18-14-7-5-12(19-3)9-15(14)20-16;1-2/h4-9,16-18H,1-3H3;1-2H3
InChIKeyCXMODAXNLQYBMT-UHFFFAOYSA-N
MW316.47 g/mol
LogP5.29
Rot. Bonds3

About ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline

ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline (PubChem CID 143177376) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline.

Molecular Properties

Compound Nameethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline
PubChem CID143177376
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Nameethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline
SMILESCC.CNc1ccc(C2Nc3ccc(OC)cc3S2)cc1C
InChIInChI=1S/C16H18N2OS.C2H6/c1-10-8-11(4-6-13(10)17-2)16-18-14-7-5-12(19-3)9-15(14)20-16;1-2/h4-9,16-18H,1-3H3;1-2H3
InChIKeyCXMODAXNLQYBMT-UHFFFAOYSA-N
XLogP5.29
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline?
The IUPAC name of ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline (CID 143177376) is ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline.
What is the SMILES notation for ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline?
The canonical SMILES for ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline is CC.CNc1ccc(C2Nc3ccc(OC)cc3S2)cc1C.
What is the InChIKey of ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline?
The InChIKey is CXMODAXNLQYBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS.C2H6/c1-10-8-11(4-6-13(10)17-2)16-18-14-7-5-12(19-3)9-15(14)20-16;1-2/h4-9,16-18H,1-3H3;1-2H3.
What are the key properties of ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline?
ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline has a molecular weight of 316.47 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline is sourced from PubChem (CID 143177376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).