3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine

C26H32N4OS — CID 56978102

IUPAC3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2c(c1)SC(N)N2C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H32N4OS/c1-6-31-22-15-16-23-24(17-22)32-26(27)30(23)25(18-7-11-20(12-8-18)28(2)3)19-9-13-21(14-10-19)29(4)5/h7-17,25-26H,6,27H2,1-5H3
InChIKeyYPLRONOLEKIWGZ-UHFFFAOYSA-N
MW448.64 g/mol
LogP5.16
Rot. Bonds7

About 3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine

3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine (PubChem CID 56978102) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine
PubChem CID56978102
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2c(c1)SC(N)N2C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H32N4OS/c1-6-31-22-15-16-23-24(17-22)32-26(27)30(23)25(18-7-11-20(12-8-18)28(2)3)19-9-13-21(14-10-19)29(4)5/h7-17,25-26H,6,27H2,1-5H3
InChIKeyYPLRONOLEKIWGZ-UHFFFAOYSA-N
XLogP5.16
TPSA44.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine (CID 56978102) is 3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine is CCOc1ccc2c(c1)SC(N)N2C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine?
The InChIKey is YPLRONOLEKIWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-6-31-22-15-16-23-24(17-22)32-26(27)30(23)25(18-7-11-20(12-8-18)28(2)3)19-9-13-21(14-10-19)29(4)5/h7-17,25-26H,6,27H2,1-5H3.
What are the key properties of 3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine?
3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine has a molecular weight of 448.64 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56978102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).