2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione

C17H23N3O2S — CID 91307929

IUPAC2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione
SMILESCc1nc2c(s1)C(=O)C/C(=N\CCCN1CCCCC1C)C2=O
InChIInChI=1S/C17H23N3O2S/c1-11-6-3-4-8-20(11)9-5-7-18-13-10-14(21)17-15(16(13)22)19-12(2)23-17/h11H,3-10H2,1-2H3/b18-13+
InChIKeyNXOJQDQDQIXHPW-QGOAFFKASA-N
MW333.46 g/mol
LogP2.93
Rot. Bonds4

About 2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione

2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione (PubChem CID 91307929) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione
PubChem CID91307929
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione
SMILESCc1nc2c(s1)C(=O)C/C(=N\CCCN1CCCCC1C)C2=O
InChIInChI=1S/C17H23N3O2S/c1-11-6-3-4-8-20(11)9-5-7-18-13-10-14(21)17-15(16(13)22)19-12(2)23-17/h11H,3-10H2,1-2H3/b18-13+
InChIKeyNXOJQDQDQIXHPW-QGOAFFKASA-N
XLogP2.93
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione?
The IUPAC name of 2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione (CID 91307929) is 2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione is Cc1nc2c(s1)C(=O)C/C(=N\CCCN1CCCCC1C)C2=O.
What is the InChIKey of 2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione?
The InChIKey is NXOJQDQDQIXHPW-QGOAFFKASA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11-6-3-4-8-20(11)9-5-7-18-13-10-14(21)17-15(16(13)22)19-12(2)23-17/h11H,3-10H2,1-2H3/b18-13+.
What are the key properties of 2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione?
2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione has a molecular weight of 333.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 91307929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).