6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine

C21H23ClN4OS — CID 53205447

IUPAC6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine
SMILESCOCCCNc1c(-c2ccc(N(C)C)cc2)nc2sc3cc(Cl)ccc3n12
InChIInChI=1S/C21H23ClN4OS/c1-25(2)16-8-5-14(6-9-16)19-20(23-11-4-12-27-3)26-17-10-7-15(22)13-18(17)28-21(26)24-19/h5-10,13,23H,4,11-12H2,1-3H3
InChIKeySBPRITPGTJWGRR-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.38
Rot. Bonds7

About 6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine

6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine (PubChem CID 53205447) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine.

Molecular Properties

Compound Name6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine
PubChem CID53205447
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine
SMILESCOCCCNc1c(-c2ccc(N(C)C)cc2)nc2sc3cc(Cl)ccc3n12
InChIInChI=1S/C21H23ClN4OS/c1-25(2)16-8-5-14(6-9-16)19-20(23-11-4-12-27-3)26-17-10-7-15(22)13-18(17)28-21(26)24-19/h5-10,13,23H,4,11-12H2,1-3H3
InChIKeySBPRITPGTJWGRR-UHFFFAOYSA-N
XLogP5.38
TPSA41.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine?
The IUPAC name of 6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine (CID 53205447) is 6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine.
What is the SMILES notation for 6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine?
The canonical SMILES for 6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine is COCCCNc1c(-c2ccc(N(C)C)cc2)nc2sc3cc(Cl)ccc3n12.
What is the InChIKey of 6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine?
The InChIKey is SBPRITPGTJWGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-25(2)16-8-5-14(6-9-16)19-20(23-11-4-12-27-3)26-17-10-7-15(22)13-18(17)28-21(26)24-19/h5-10,13,23H,4,11-12H2,1-3H3.
What are the key properties of 6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine?
6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine has a molecular weight of 414.96 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]benzothiazol-1-amine is sourced from PubChem (CID 53205447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).