1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea

C21H16Cl4FN3O4S2 — CID 146293743

About 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea

1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (PubChem CID 146293743) has the molecular formula C21H16Cl4FN3O4S2 and a molecular weight of 599.32 g/mol. Its IUPAC name is 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
• PubChem CID: 146293743
• Molecular Formula: C21H16Cl4FN3O4S2
• Molecular Weight: 599.32 g/mol
• Exact Mass: 596.93
• IUPAC Name: 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
• SMILES: O=C(NC/C(F)=C1\CCCc2onc(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C21H16Cl4FN3O4S2/c22-11-5-4-10(13(23)7-11)6-16-19-12(2-1-3-17(19)33-28-16)15(26)9-27-21(30)29-35(31,32)18-8-14(24)20(25)34-18/h4-5,7-8H,1-3,6,9H2,(H2,27,29,30)/b15-12-
• InChIKey: BRRDZKYLKMKSGF-QINSGFPZSA-N
• XLogP: 6.65
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.32
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (CID 146293743) is 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is O=C(NC/C(F)=C1\CCCc2onc(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1.

What is the InChIKey of 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

The InChIKey is BRRDZKYLKMKSGF-QINSGFPZSA-N. The full InChI is InChI=1S/C21H16Cl4FN3O4S2/c22-11-5-4-10(13(23)7-11)6-16-19-12(2-1-3-17(19)33-28-16)15(26)9-27-21(30)29-35(31,32)18-8-14(24)20(25)34-18/h4-5,7-8H,1-3,6,9H2,(H2,27,29,30)/b15-12-.

What are the key properties of 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea has a molecular weight of 599.32 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 146293743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).