methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate

C25H21N5O4S — CID 70094913

IUPACmethyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(C#N)cc1)CN(C(=O)Oc1ccc2scnc2c1)c1ccccn1
InChIInChI=1S/C25H21N5O4S/c1-33-24(31)18(14-28-19-7-5-17(13-26)6-8-19)15-30(23-4-2-3-11-27-23)25(32)34-20-9-10-22-21(12-20)29-16-35-22/h2-12,16,18,28H,14-15H2,1H3
InChIKeyXCQCOJGCQBMZEF-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.47
Rot. Bonds8

About methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate

methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate (PubChem CID 70094913) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate
PubChem CID70094913
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC Namemethyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(C#N)cc1)CN(C(=O)Oc1ccc2scnc2c1)c1ccccn1
InChIInChI=1S/C25H21N5O4S/c1-33-24(31)18(14-28-19-7-5-17(13-26)6-8-19)15-30(23-4-2-3-11-27-23)25(32)34-20-9-10-22-21(12-20)29-16-35-22/h2-12,16,18,28H,14-15H2,1H3
InChIKeyXCQCOJGCQBMZEF-UHFFFAOYSA-N
XLogP4.47
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate?
The IUPAC name of methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate (CID 70094913) is methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate.
What is the SMILES notation for methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate?
The canonical SMILES for methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate is COC(=O)C(CNc1ccc(C#N)cc1)CN(C(=O)Oc1ccc2scnc2c1)c1ccccn1.
What is the InChIKey of methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate?
The InChIKey is XCQCOJGCQBMZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-33-24(31)18(14-28-19-7-5-17(13-26)6-8-19)15-30(23-4-2-3-11-27-23)25(32)34-20-9-10-22-21(12-20)29-16-35-22/h2-12,16,18,28H,14-15H2,1H3.
What are the key properties of methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate?
methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate has a molecular weight of 487.54 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1,3-benzothiazol-5-yloxycarbonyl(pyridin-2-yl)amino]methyl]-3-(4-cyanoanilino)propanoate is sourced from PubChem (CID 70094913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).