diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate

C26H26N2O4S — CID 56590070

IUPACdiethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1nc2c(C)cccc2s1)c1cccc2ccccc12
InChIInChI=1S/C26H26N2O4S/c1-4-31-24(29)21(25(30)32-5-2)23(19-14-9-12-17-11-6-7-13-18(17)19)28-26-27-22-16(3)10-8-15-20(22)33-26/h6-15,21,23H,4-5H2,1-3H3,(H,27,28)
InChIKeyLYMJOAKSSBTZBH-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.65
Rot. Bonds8

About diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate

diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate (PubChem CID 56590070) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate
PubChem CID56590070
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Namediethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1nc2c(C)cccc2s1)c1cccc2ccccc12
InChIInChI=1S/C26H26N2O4S/c1-4-31-24(29)21(25(30)32-5-2)23(19-14-9-12-17-11-6-7-13-18(17)19)28-26-27-22-16(3)10-8-15-20(22)33-26/h6-15,21,23H,4-5H2,1-3H3,(H,27,28)
InChIKeyLYMJOAKSSBTZBH-UHFFFAOYSA-N
XLogP5.65
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
CID 102169461
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate
CID 79474975
4-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)-1,3-benzothiazol-2-amine
CID 79146503
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
N,N-dimethyl-2-[(4-methyl-1,3-benzothiazol-2-yl)amino]acetamide
CID 79146934
N-(4-methyl-1,3-benzothiazol-2-yl)octanamide
CID 42733003
4-(diethylamino)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5072919
4-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4551607
6-ethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)pyridazine-3-carboxamide
CID 90509660
3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 82192935
(E)-3-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19212170

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate?
The IUPAC name of diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate (CID 56590070) is diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(Nc1nc2c(C)cccc2s1)c1cccc2ccccc12.
What is the InChIKey of diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate?
The InChIKey is LYMJOAKSSBTZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-4-31-24(29)21(25(30)32-5-2)23(19-14-9-12-17-11-6-7-13-18(17)19)28-26-27-22-16(3)10-8-15-20(22)33-26/h6-15,21,23H,4-5H2,1-3H3,(H,27,28).
What are the key properties of diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate?
diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate has a molecular weight of 462.57 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate is sourced from PubChem (CID 56590070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).