2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride

C25H27ClN4O3S — CID 87622032

IUPAC2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride
SMILESCOc1cc(N=S(C)(C)=O)cc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c1.Cl
InChIInChI=1S/C25H26N4O3S.ClH/c1-29-23(30)25(27-24(29)26,19-10-6-5-7-11-19)20-12-8-9-17(13-20)18-14-21(28-33(3,4)31)16-22(15-18)32-2;/h5-16H,1-4H3,(H2,26,27);1H
InChIKeyVLZVSGZPVCDNKW-UHFFFAOYSA-N
MW499.04 g/mol
LogP4.17
Rot. Bonds5

About 2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride

2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride (PubChem CID 87622032) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride.

Molecular Properties

Compound Name2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride
PubChem CID87622032
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride
SMILESCOc1cc(N=S(C)(C)=O)cc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c1.Cl
InChIInChI=1S/C25H26N4O3S.ClH/c1-29-23(30)25(27-24(29)26,19-10-6-5-7-11-19)20-12-8-9-17(13-20)18-14-21(28-33(3,4)31)16-22(15-18)32-2;/h5-16H,1-4H3,(H2,26,27);1H
InChIKeyVLZVSGZPVCDNKW-UHFFFAOYSA-N
XLogP4.17
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride?
The IUPAC name of 2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride (CID 87622032) is 2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride.
What is the SMILES notation for 2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride?
The canonical SMILES for 2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride is COc1cc(N=S(C)(C)=O)cc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c1.Cl.
What is the InChIKey of 2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride?
The InChIKey is VLZVSGZPVCDNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S.ClH/c1-29-23(30)25(27-24(29)26,19-10-6-5-7-11-19)20-12-8-9-17(13-20)18-14-21(28-33(3,4)31)16-22(15-18)32-2;/h5-16H,1-4H3,(H2,26,27);1H.
What are the key properties of 2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride?
2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride has a molecular weight of 499.04 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride is sourced from PubChem (CID 87622032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).