sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate

C21H25N2NaO2S — CID 122686176

IUPACsodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate
SMILESCC1(C)CCC(C)(C)c2sc(N(c3ccc(C(=O)[O-])cc3)C3CC3)nc21.[Na+]
InChIInChI=1S/C21H26N2O2S.Na/c1-20(2)11-12-21(3,4)17-16(20)22-19(26-17)23(15-9-10-15)14-7-5-13(6-8-14)18(24)25;/h5-8,15H,9-12H2,1-4H3,(H,24,25);/q;+1/p-1
InChIKeyWOZAYCKLCDRYLC-UHFFFAOYSA-M
MW392.50 g/mol
LogP1.16
Rot. Bonds4

About sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate

sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate (PubChem CID 122686176) has the molecular formula C21H25N2NaO2S and a molecular weight of 392.50 g/mol. Its IUPAC name is sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate.

Molecular Properties

Compound Namesodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate
PubChem CID122686176
Molecular FormulaC21H25N2NaO2S
Molecular Weight392.50 g/mol
Exact Mass392.15
IUPAC Namesodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate
SMILESCC1(C)CCC(C)(C)c2sc(N(c3ccc(C(=O)[O-])cc3)C3CC3)nc21.[Na+]
InChIInChI=1S/C21H26N2O2S.Na/c1-20(2)11-12-21(3,4)17-16(20)22-19(26-17)23(15-9-10-15)14-7-5-13(6-8-14)18(24)25;/h5-8,15H,9-12H2,1-4H3,(H,24,25);/q;+1/p-1
InChIKeyWOZAYCKLCDRYLC-UHFFFAOYSA-M
XLogP1.16
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate?
The IUPAC name of sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate (CID 122686176) is sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate.
What is the SMILES notation for sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate?
The canonical SMILES for sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate is CC1(C)CCC(C)(C)c2sc(N(c3ccc(C(=O)[O-])cc3)C3CC3)nc21.[Na+].
What is the InChIKey of sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate?
The InChIKey is WOZAYCKLCDRYLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N2O2S.Na/c1-20(2)11-12-21(3,4)17-16(20)22-19(26-17)23(15-9-10-15)14-7-5-13(6-8-14)18(24)25;/h5-8,15H,9-12H2,1-4H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate?
sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate has a molecular weight of 392.50 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate is sourced from PubChem (CID 122686176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).