3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate

C25H22N4O3S — CID 67943731

About 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate

3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate (PubChem CID 67943731) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate.

Molecular Properties

• Compound Name: 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate
• PubChem CID: 67943731
• Molecular Formula: C25H22N4O3S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.14
• IUPAC Name: 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate
• SMILES: O.O=C(Nc1cccc(C(=O)Nc2ccn3c2CSC3c2cccnc2)c1)c1ccccc1
• InChI: InChI=1S/C25H20N4O2S.H2O/c30-23(17-6-2-1-3-7-17)27-20-10-4-8-18(14-20)24(31)28-21-11-13-29-22(21)16-32-25(29)19-9-5-12-26-15-19;/h1-15,25H,16H2,(H,27,30)(H,28,31);1H2
• InChIKey: SMSGUSKURJTXOD-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 107.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate?

The IUPAC name of 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate (CID 67943731) is 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate.

What is the SMILES notation for 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate?

The canonical SMILES for 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate is O.O=C(Nc1cccc(C(=O)Nc2ccn3c2CSC3c2cccnc2)c1)c1ccccc1.

What is the InChIKey of 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate?

The InChIKey is SMSGUSKURJTXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S.H2O/c30-23(17-6-2-1-3-7-17)27-20-10-4-8-18(14-20)24(31)28-21-11-13-29-22(21)16-32-25(29)19-9-5-12-26-15-19;/h1-15,25H,16H2,(H,27,30)(H,28,31);1H2.

What are the key properties of 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate?

3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate has a molecular weight of 458.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzamido-N-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)benzamide;hydrate is sourced from PubChem (CID 67943731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).