phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate

C26H20N6O2S — CID 88525648

About phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate

phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate (PubChem CID 88525648) has the molecular formula C26H20N6O2S and a molecular weight of 480.55 g/mol. Its IUPAC name is phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate.

Molecular Properties

• Compound Name: phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate
• PubChem CID: 88525648
• Molecular Formula: C26H20N6O2S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.14
• IUPAC Name: phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate
• SMILES: N#CN/C(=N\c1cccc(C(=O)Nc2ccn3c2CSC3c2cccnc2)c1)Oc1ccccc1
• InChI: InChI=1S/C26H20N6O2S/c27-17-29-26(34-21-9-2-1-3-10-21)30-20-8-4-6-18(14-20)24(33)31-22-11-13-32-23(22)16-35-25(32)19-7-5-12-28-15-19/h1-15,25H,16H2,(H,29,30)(H,31,33)
• InChIKey: KFOSUYZWABQPBE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 104.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate?

The IUPAC name of phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate (CID 88525648) is phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate.

What is the SMILES notation for phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate?

The canonical SMILES for phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate is N#CN/C(=N\c1cccc(C(=O)Nc2ccn3c2CSC3c2cccnc2)c1)Oc1ccccc1.

What is the InChIKey of phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate?

The InChIKey is KFOSUYZWABQPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2S/c27-17-29-26(34-21-9-2-1-3-10-21)30-20-8-4-6-18(14-20)24(33)31-22-11-13-32-23(22)16-35-25(32)19-7-5-12-28-15-19/h1-15,25H,16H2,(H,29,30)(H,31,33).

What are the key properties of phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate?

phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate has a molecular weight of 480.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-cyano-N'-[3-[(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)carbamoyl]phenyl]carbamimidate is sourced from PubChem (CID 88525648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).