4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one

C22H21ClN4OS — CID 75178112

IUPAC4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one
SMILESCc1ccc2nc(N=C3C(=O)N(CN4CCCCC4)c4cccc(Cl)c43)sc2c1
InChIInChI=1S/C22H21ClN4OS/c1-14-8-9-16-18(12-14)29-22(24-16)25-20-19-15(23)6-5-7-17(19)27(21(20)28)13-26-10-3-2-4-11-26/h5-9,12H,2-4,10-11,13H2,1H3
InChIKeyHQKNEUGHMUKXOE-UHFFFAOYSA-N
MW424.96 g/mol
LogP5.17
Rot. Bonds3

About 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one

4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one (PubChem CID 75178112) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one
PubChem CID75178112
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC Name4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one
SMILESCc1ccc2nc(N=C3C(=O)N(CN4CCCCC4)c4cccc(Cl)c43)sc2c1
InChIInChI=1S/C22H21ClN4OS/c1-14-8-9-16-18(12-14)29-22(24-16)25-20-19-15(23)6-5-7-17(19)27(21(20)28)13-26-10-3-2-4-11-26/h5-9,12H,2-4,10-11,13H2,1H3
InChIKeyHQKNEUGHMUKXOE-UHFFFAOYSA-N
XLogP5.17
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.96
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one?
The IUPAC name of 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one (CID 75178112) is 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one.
What is the SMILES notation for 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one?
The canonical SMILES for 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one is Cc1ccc2nc(N=C3C(=O)N(CN4CCCCC4)c4cccc(Cl)c43)sc2c1.
What is the InChIKey of 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one?
The InChIKey is HQKNEUGHMUKXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-14-8-9-16-18(12-14)29-22(24-16)25-20-19-15(23)6-5-7-17(19)27(21(20)28)13-26-10-3-2-4-11-26/h5-9,12H,2-4,10-11,13H2,1H3.
What are the key properties of 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one?
4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one has a molecular weight of 424.96 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one is sourced from PubChem (CID 75178112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).