3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid

C24H24Cl2N2O4S — CID 156850145

IUPAC3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2cccc3c2OCO3)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H24Cl2N2O4S/c1-14(2)10-20-22(15-6-7-17(25)18(26)11-15)27-24(33-20)28(9-8-21(29)30)12-16-4-3-5-19-23(16)32-13-31-19/h3-7,11,14H,8-10,12-13H2,1-2H3,(H,29,30)
InChIKeyHMRMISURIPUMBQ-UHFFFAOYSA-N
MW507.44 g/mol
LogP6.53
Rot. Bonds9

About 3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid

3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156850145) has the molecular formula C24H24Cl2N2O4S and a molecular weight of 507.44 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID156850145
Molecular FormulaC24H24Cl2N2O4S
Molecular Weight507.44 g/mol
Exact Mass506.08
IUPAC Name3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2cccc3c2OCO3)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H24Cl2N2O4S/c1-14(2)10-20-22(15-6-7-17(25)18(26)11-15)27-24(33-20)28(9-8-21(29)30)12-16-4-3-5-19-23(16)32-13-31-19/h3-7,11,14H,8-10,12-13H2,1-2H3,(H,29,30)
InChIKeyHMRMISURIPUMBQ-UHFFFAOYSA-N
XLogP6.53
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.44
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156850145) is 3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2cccc3c2OCO3)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is HMRMISURIPUMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4S/c1-14(2)10-20-22(15-6-7-17(25)18(26)11-15)27-24(33-20)28(9-8-21(29)30)12-16-4-3-5-19-23(16)32-13-31-19/h3-7,11,14H,8-10,12-13H2,1-2H3,(H,29,30).
What are the key properties of 3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 507.44 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156850145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).