N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride

C28H28ClN5O2S — CID 88502763

About N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride

N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride (PubChem CID 88502763) has the molecular formula C28H28ClN5O2S and a molecular weight of 534.09 g/mol. Its IUPAC name is N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride
• PubChem CID: 88502763
• Molecular Formula: C28H28ClN5O2S
• Molecular Weight: 534.09 g/mol
• Exact Mass: 533.17
• IUPAC Name: N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride
• SMILES: CNCCO/N=C(\c1ccccc1)c1cccc(NC(=O)c2ccn3c2CSC3c2cccnc2)c1.Cl
• InChI: InChI=1S/C28H27N5O2S.ClH/c1-29-14-16-35-32-26(20-7-3-2-4-8-20)21-9-5-11-23(17-21)31-27(34)24-12-15-33-25(24)19-36-28(33)22-10-6-13-30-18-22;/h2-13,15,17-18,28-29H,14,16,19H2,1H3,(H,31,34);1H/b32-26+
• InChIKey: WMLLNESJVQXCNZ-PDOPWPJASA-N
• XLogP: 5.34
• TPSA: 80.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.09
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride?

The IUPAC name of N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride (CID 88502763) is N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride.

What is the SMILES notation for N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride?

The canonical SMILES for N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride is CNCCO/N=C(\c1ccccc1)c1cccc(NC(=O)c2ccn3c2CSC3c2cccnc2)c1.Cl.

What is the InChIKey of N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride?

The InChIKey is WMLLNESJVQXCNZ-PDOPWPJASA-N. The full InChI is InChI=1S/C28H27N5O2S.ClH/c1-29-14-16-35-32-26(20-7-3-2-4-8-20)21-9-5-11-23(17-21)31-27(34)24-12-15-33-25(24)19-36-28(33)22-10-6-13-30-18-22;/h2-13,15,17-18,28-29H,14,16,19H2,1H3,(H,31,34);1H/b32-26+;.

What are the key properties of N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride?

N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride has a molecular weight of 534.09 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-N-[2-(methylamino)ethoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;hydrochloride is sourced from PubChem (CID 88502763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).