7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide

C25H19BrClF2N3O4S — CID 146458595

IUPAC7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)[nH]c(=S)n2C[C@H]1COC(c2ccccc2)O1
InChIInChI=1S/C25H19BrClF2N3O4S/c26-19-10-15(22(33)30-16-6-8-17(9-7-16)36-25(27,28)29)11-20-21(19)32(24(37)31-20)12-18-13-34-23(35-18)14-4-2-1-3-5-14/h1-11,18,23H,12-13H2,(H,30,33)(H,31,37)/t18-,23?/m0/s1
InChIKeyZSXVWZTXHRPQPP-XNUZUHMRSA-N
MW610.86 g/mol
LogP7.00
Rot. Bonds7

About 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide

7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide (PubChem CID 146458595) has the molecular formula C25H19BrClF2N3O4S and a molecular weight of 610.86 g/mol. Its IUPAC name is 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide
PubChem CID146458595
Molecular FormulaC25H19BrClF2N3O4S
Molecular Weight610.86 g/mol
Exact Mass608.99
IUPAC Name7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)[nH]c(=S)n2C[C@H]1COC(c2ccccc2)O1
InChIInChI=1S/C25H19BrClF2N3O4S/c26-19-10-15(22(33)30-16-6-8-17(9-7-16)36-25(27,28)29)11-20-21(19)32(24(37)31-20)12-18-13-34-23(35-18)14-4-2-1-3-5-14/h1-11,18,23H,12-13H2,(H,30,33)(H,31,37)/t18-,23?/m0/s1
InChIKeyZSXVWZTXHRPQPP-XNUZUHMRSA-N
XLogP7.00
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
The IUPAC name of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide (CID 146458595) is 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)[nH]c(=S)n2C[C@H]1COC(c2ccccc2)O1.
What is the InChIKey of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
The InChIKey is ZSXVWZTXHRPQPP-XNUZUHMRSA-N. The full InChI is InChI=1S/C25H19BrClF2N3O4S/c26-19-10-15(22(33)30-16-6-8-17(9-7-16)36-25(27,28)29)11-20-21(19)32(24(37)31-20)12-18-13-34-23(35-18)14-4-2-1-3-5-14/h1-11,18,23H,12-13H2,(H,30,33)(H,31,37)/t18-,23?/m0/s1.
What are the key properties of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide has a molecular weight of 610.86 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[[(4S)-2-phenyl-1,3-dioxolan-4-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 146458595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).