ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate

C28H27N5O5S2 — CID 59588543

IUPACethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12
InChIInChI=1S/C28H27N5O5S2/c1-5-37-25(35)22-21(17-10-12-39-15-17)31-23-18(7-6-11-33(22)23)24(34)29-14-16-8-9-19-20(13-16)40-26(30-19)32-27(36)38-28(2,3)4/h6-13,15H,5,14H2,1-4H3,(H,29,34)(H,30,32,36)
InChIKeyPERIHPBLVXWLFL-UHFFFAOYSA-N
MW577.69 g/mol
LogP6.13
Rot. Bonds7

About ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate

ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 59588543) has the molecular formula C28H27N5O5S2 and a molecular weight of 577.69 g/mol. Its IUPAC name is ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID59588543
Molecular FormulaC28H27N5O5S2
Molecular Weight577.69 g/mol
Exact Mass577.15
IUPAC Nameethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12
InChIInChI=1S/C28H27N5O5S2/c1-5-37-25(35)22-21(17-10-12-39-15-17)31-23-18(7-6-11-33(22)23)24(34)29-14-16-8-9-19-20(13-16)40-26(30-19)32-27(36)38-28(2,3)4/h6-13,15H,5,14H2,1-4H3,(H,29,34)(H,30,32,36)
InChIKeyPERIHPBLVXWLFL-UHFFFAOYSA-N
XLogP6.13
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate (CID 59588543) is ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12.
What is the InChIKey of ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is PERIHPBLVXWLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S2/c1-5-37-25(35)22-21(17-10-12-39-15-17)31-23-18(7-6-11-33(22)23)24(34)29-14-16-8-9-19-20(13-16)40-26(30-19)32-27(36)38-28(2,3)4/h6-13,15H,5,14H2,1-4H3,(H,29,34)(H,30,32,36).
What are the key properties of ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 577.69 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 59588543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).