ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate

C28H23N3O4S — CID 21285567

About ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate

ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate (PubChem CID 21285567) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate
• PubChem CID: 21285567
• Molecular Formula: C28H23N3O4S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.14
• IUPAC Name: ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate
• SMILES: CCOC(=O)c1ccccc1C(=O)c1cccc(NC(=O)c2ccn3c2CSC3c2cccnc2)c1
• InChI: InChI=1S/C28H23N3O4S/c1-2-35-28(34)22-11-4-3-10-21(22)25(32)18-7-5-9-20(15-18)30-26(33)23-12-14-31-24(23)17-36-27(31)19-8-6-13-29-16-19/h3-16,27H,2,17H2,1H3,(H,30,33)
• InChIKey: WZQNOMBJIBYOCK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate?

The IUPAC name of ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate (CID 21285567) is ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate.

What is the SMILES notation for ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate?

The canonical SMILES for ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate is CCOC(=O)c1ccccc1C(=O)c1cccc(NC(=O)c2ccn3c2CSC3c2cccnc2)c1.

What is the InChIKey of ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate?

The InChIKey is WZQNOMBJIBYOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-2-35-28(34)22-11-4-3-10-21(22)25(32)18-7-5-9-20(15-18)30-26(33)23-12-14-31-24(23)17-36-27(31)19-8-6-13-29-16-19/h3-16,27H,2,17H2,1H3,(H,30,33).

What are the key properties of ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate?

ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate has a molecular weight of 497.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)amino]benzoyl]benzoate is sourced from PubChem (CID 21285567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).