3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one

C25H15Cl2N5O2S — CID 90996741

IUPAC3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one
SMILESO=c1c(-c2c(Nc3cc(Cl)ccc3Cl)[nH]c(=S)n2-c2ccc3nc[nH]c3c2)coc2ccccc12
InChIInChI=1S/C25H15Cl2N5O2S/c26-13-5-7-17(27)19(9-13)30-24-22(16-11-34-21-4-2-1-3-15(21)23(16)33)32(25(35)31-24)14-6-8-18-20(10-14)29-12-28-18/h1-12,30H,(H,28,29)(H,31,35)
InChIKeyHLVMWGMFQWDJAA-UHFFFAOYSA-N
MW520.40 g/mol
LogP7.23
Rot. Bonds4

About 3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one

3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one (PubChem CID 90996741) has the molecular formula C25H15Cl2N5O2S and a molecular weight of 520.40 g/mol. Its IUPAC name is 3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one.

Molecular Properties

Compound Name3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one
PubChem CID90996741
Molecular FormulaC25H15Cl2N5O2S
Molecular Weight520.40 g/mol
Exact Mass519.03
IUPAC Name3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one
SMILESO=c1c(-c2c(Nc3cc(Cl)ccc3Cl)[nH]c(=S)n2-c2ccc3nc[nH]c3c2)coc2ccccc12
InChIInChI=1S/C25H15Cl2N5O2S/c26-13-5-7-17(27)19(9-13)30-24-22(16-11-34-21-4-2-1-3-15(21)23(16)33)32(25(35)31-24)14-6-8-18-20(10-14)29-12-28-18/h1-12,30H,(H,28,29)(H,31,35)
InChIKeyHLVMWGMFQWDJAA-UHFFFAOYSA-N
XLogP7.23
TPSA91.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one?
The IUPAC name of 3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one (CID 90996741) is 3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one.
What is the SMILES notation for 3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one?
The canonical SMILES for 3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one is O=c1c(-c2c(Nc3cc(Cl)ccc3Cl)[nH]c(=S)n2-c2ccc3nc[nH]c3c2)coc2ccccc12.
What is the InChIKey of 3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one?
The InChIKey is HLVMWGMFQWDJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2N5O2S/c26-13-5-7-17(27)19(9-13)30-24-22(16-11-34-21-4-2-1-3-15(21)23(16)33)32(25(35)31-24)14-6-8-18-20(10-14)29-12-28-18/h1-12,30H,(H,28,29)(H,31,35).
What are the key properties of 3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one?
3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one has a molecular weight of 520.40 g/mol, XLogP of 7.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3H-benzimidazol-5-yl)-5-(2,5-dichloroanilino)-2-sulfanylidene-1H-imidazol-4-yl]chromen-4-one is sourced from PubChem (CID 90996741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).