sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride

C33H29N2NaO4S2 — CID 173264134

IUPACsodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride
SMILESCC(CCC(=O)O)(c1ccc(OCc2nc3ccccc3s2)cc1)c1ccc(OCc2nc3ccccc3s2)cc1.[H-].[Na+]
InChIInChI=1S/C33H28N2O4S2.Na.H/c1-33(19-18-32(36)37,22-10-14-24(15-11-22)38-20-30-34-26-6-2-4-8-28(26)40-30)23-12-16-25(17-13-23)39-21-31-35-27-7-3-5-9-29(27)41-31;;/h2-17H,18-21H2,1H3,(H,36,37);;/q;+1;-1
InChIKeyFLSNXNBXVXDCDJ-UHFFFAOYSA-N
MW604.73 g/mol
LogP5.35
Rot. Bonds11

About sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride

sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride (PubChem CID 173264134) has the molecular formula C33H29N2NaO4S2 and a molecular weight of 604.73 g/mol. Its IUPAC name is sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride.

Molecular Properties

Compound Namesodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride
PubChem CID173264134
Molecular FormulaC33H29N2NaO4S2
Molecular Weight604.73 g/mol
Exact Mass604.15
IUPAC Namesodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride
SMILESCC(CCC(=O)O)(c1ccc(OCc2nc3ccccc3s2)cc1)c1ccc(OCc2nc3ccccc3s2)cc1.[H-].[Na+]
InChIInChI=1S/C33H28N2O4S2.Na.H/c1-33(19-18-32(36)37,22-10-14-24(15-11-22)38-20-30-34-26-6-2-4-8-28(26)40-30)23-12-16-25(17-13-23)39-21-31-35-27-7-3-5-9-29(27)41-31;;/h2-17H,18-21H2,1H3,(H,36,37);;/q;+1;-1
InChIKeyFLSNXNBXVXDCDJ-UHFFFAOYSA-N
XLogP5.35
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
CID 18956577
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663402
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid
CID 23318276
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
2-(1,3-benzothiazol-2-ylmethoxy)-N'-[2-(4-phenylmethoxyphenoxy)acetyl]acetohydrazide
CID 24538886
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate
CID 54415923

Frequently Asked Questions

What is the IUPAC name of sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride?
The IUPAC name of sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride (CID 173264134) is sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride.
What is the SMILES notation for sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride?
The canonical SMILES for sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride is CC(CCC(=O)O)(c1ccc(OCc2nc3ccccc3s2)cc1)c1ccc(OCc2nc3ccccc3s2)cc1.[H-].[Na+].
What is the InChIKey of sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride?
The InChIKey is FLSNXNBXVXDCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4S2.Na.H/c1-33(19-18-32(36)37,22-10-14-24(15-11-22)38-20-30-34-26-6-2-4-8-28(26)40-30)23-12-16-25(17-13-23)39-21-31-35-27-7-3-5-9-29(27)41-31;;/h2-17H,18-21H2,1H3,(H,36,37);;/q;+1;-1.
What are the key properties of sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride?
sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride has a molecular weight of 604.73 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride is sourced from PubChem (CID 173264134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).