N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine

C27H21Cl2F2N2OPS2 — CID 2323027

About N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine

N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine (PubChem CID 2323027) has the molecular formula C27H21Cl2F2N2OPS2 and a molecular weight of 593.49 g/mol. Its IUPAC name is N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine
• PubChem CID: 2323027
• Molecular Formula: C27H21Cl2F2N2OPS2
• Molecular Weight: 593.49 g/mol
• Exact Mass: 592.02
• IUPAC Name: N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine
• SMILES: O=P(/C=C(\Cl)c1ccccc1)(/C=C(/Cl)c1ccccc1)Nc1ncc(Cc2ccc(SC(F)F)cc2)s1
• InChI: InChI=1S/C27H21Cl2F2N2OPS2/c28-24(20-7-3-1-4-8-20)17-35(34,18-25(29)21-9-5-2-6-10-21)33-27-32-16-23(37-27)15-19-11-13-22(14-12-19)36-26(30)31/h1-14,16-18,26H,15H2,(H,32,33,34)/b24-17-,25-18+
• InChIKey: SHDGSGLUWRCWCR-KGOJTIBSSA-N
• XLogP: 10.21
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.49
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine?

The IUPAC name of N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine (CID 2323027) is N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine.

What is the SMILES notation for N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine?

The canonical SMILES for N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine is O=P(/C=C(\Cl)c1ccccc1)(/C=C(/Cl)c1ccccc1)Nc1ncc(Cc2ccc(SC(F)F)cc2)s1.

What is the InChIKey of N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine?

The InChIKey is SHDGSGLUWRCWCR-KGOJTIBSSA-N. The full InChI is InChI=1S/C27H21Cl2F2N2OPS2/c28-24(20-7-3-1-4-8-20)17-35(34,18-25(29)21-9-5-2-6-10-21)33-27-32-16-23(37-27)15-19-11-13-22(14-12-19)36-26(30)31/h1-14,16-18,26H,15H2,(H,32,33,34)/b24-17-,25-18+.

What are the key properties of N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine?

N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine has a molecular weight of 593.49 g/mol, XLogP of 10.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2323027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).