N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H32N4O8S — CID 118747290

IUPACN'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1nc2sccn2c1CN(CCCN(C)C)Cc1ccco1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H24N4OS.C6H8O7/c1-14-16(21-9-11-23-17(21)18-14)13-20(8-5-7-19(2)3)12-15-6-4-10-22-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,9-11H,5,7-8,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPWGYZGQVPRNONZ-UHFFFAOYSA-N
MW524.60 g/mol
LogP2.00
Rot. Bonds13

About N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 118747290) has the molecular formula C23H32N4O8S and a molecular weight of 524.60 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID118747290
Molecular FormulaC23H32N4O8S
Molecular Weight524.60 g/mol
Exact Mass524.19
IUPAC NameN'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1nc2sccn2c1CN(CCCN(C)C)Cc1ccco1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H24N4OS.C6H8O7/c1-14-16(21-9-11-23-17(21)18-14)13-20(8-5-7-19(2)3)12-15-6-4-10-22-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,9-11H,5,7-8,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPWGYZGQVPRNONZ-UHFFFAOYSA-N
XLogP2.00
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 118747290) is N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1nc2sccn2c1CN(CCCN(C)C)Cc1ccco1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is PWGYZGQVPRNONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.C6H8O7/c1-14-16(21-9-11-23-17(21)18-14)13-20(8-5-7-19(2)3)12-15-6-4-10-22-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,9-11H,5,7-8,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 524.60 g/mol, XLogP of 2.00, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 118747290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).