N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide

C31H30ClN5O3S — CID 88502768

About N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide

N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide (PubChem CID 88502768) has the molecular formula C31H30ClN5O3S and a molecular weight of 588.13 g/mol. Its IUPAC name is N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
• PubChem CID: 88502768
• Molecular Formula: C31H30ClN5O3S
• Molecular Weight: 588.13 g/mol
• Exact Mass: 587.18
• IUPAC Name: N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
• SMILES: O=C(Nc1cc(/C(=N/OCCN2CCOCC2)c2ccccc2)ccc1Cl)c1ccn2c1CSC2c1cccnc1
• InChI: InChI=1S/C31H30ClN5O3S/c32-26-9-8-23(29(22-5-2-1-3-6-22)35-40-18-15-36-13-16-39-17-14-36)19-27(26)34-30(38)25-10-12-37-28(25)21-41-31(37)24-7-4-11-33-20-24/h1-12,19-20,31H,13-18,21H2,(H,34,38)/b35-29+
• InChIKey: AUENSZYXVHABRF-OZMGXUMRSA-N
• XLogP: 5.68
• TPSA: 80.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.13
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

The IUPAC name of N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide (CID 88502768) is N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide.

What is the SMILES notation for N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

The canonical SMILES for N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide is O=C(Nc1cc(/C(=N/OCCN2CCOCC2)c2ccccc2)ccc1Cl)c1ccn2c1CSC2c1cccnc1.

What is the InChIKey of N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

The InChIKey is AUENSZYXVHABRF-OZMGXUMRSA-N. The full InChI is InChI=1S/C31H30ClN5O3S/c32-26-9-8-23(29(22-5-2-1-3-6-22)35-40-18-15-36-13-16-39-17-14-36)19-27(26)34-30(38)25-10-12-37-28(25)21-41-31(37)24-7-4-11-33-20-24/h1-12,19-20,31H,13-18,21H2,(H,34,38)/b35-29+.

What are the key properties of N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide has a molecular weight of 588.13 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[(E)-N-(2-morpholin-4-ylethoxy)-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 88502768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).