2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane

C53H59N4O4PS2 — CID 158148314

IUPAC2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane
SMILESC.CCOP(=O)(Cc1ccc(-c2nc3ccc(C)cc3s2)cc1)OCC.CN(C)c1ccc(C=O)cc1.Cc1ccc2nc(-c3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)sc2c1
InChIInChI=1S/C24H22N2S.C19H22NO3PS.C9H11NO.CH4/c1-17-4-15-22-23(16-17)27-24(25-22)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)26(2)3;1-4-22-24(21,23-5-2)13-15-7-9-16(10-8-15)19-20-17-11-6-14(3)12-18(17)25-19;1-10(2)9-5-3-8(7-11)4-6-9;/h4-16H,1-3H3;6-12H,4-5,13H2,1-3H3;3-7H,1-2H3;1H4/b6-5+;;;
InChIKeyFUUCGZSYMQGJRD-FWMLTEASSA-N
MW911.19 g/mol
LogP14.75
Rot. Bonds13

About 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane

2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane (PubChem CID 158148314) has the molecular formula C53H59N4O4PS2 and a molecular weight of 911.19 g/mol. Its IUPAC name is 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane.

Molecular Properties

Compound Name2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane
PubChem CID158148314
Molecular FormulaC53H59N4O4PS2
Molecular Weight911.19 g/mol
Exact Mass910.37
IUPAC Name2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane
SMILESC.CCOP(=O)(Cc1ccc(-c2nc3ccc(C)cc3s2)cc1)OCC.CN(C)c1ccc(C=O)cc1.Cc1ccc2nc(-c3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)sc2c1
InChIInChI=1S/C24H22N2S.C19H22NO3PS.C9H11NO.CH4/c1-17-4-15-22-23(16-17)27-24(25-22)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)26(2)3;1-4-22-24(21,23-5-2)13-15-7-9-16(10-8-15)19-20-17-11-6-14(3)12-18(17)25-19;1-10(2)9-5-3-8(7-11)4-6-9;/h4-16H,1-3H3;6-12H,4-5,13H2,1-3H3;3-7H,1-2H3;1H4/b6-5+;;;
InChIKeyFUUCGZSYMQGJRD-FWMLTEASSA-N
XLogP14.75
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.19
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane?
The IUPAC name of 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane (CID 158148314) is 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane.
What is the SMILES notation for 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane?
The canonical SMILES for 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane is C.CCOP(=O)(Cc1ccc(-c2nc3ccc(C)cc3s2)cc1)OCC.CN(C)c1ccc(C=O)cc1.Cc1ccc2nc(-c3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)sc2c1.
What is the InChIKey of 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane?
The InChIKey is FUUCGZSYMQGJRD-FWMLTEASSA-N. The full InChI is InChI=1S/C24H22N2S.C19H22NO3PS.C9H11NO.CH4/c1-17-4-15-22-23(16-17)27-24(25-22)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)26(2)3;1-4-22-24(21,23-5-2)13-15-7-9-16(10-8-15)19-20-17-11-6-14(3)12-18(17)25-19;1-10(2)9-5-3-8(7-11)4-6-9;/h4-16H,1-3H3;6-12H,4-5,13H2,1-3H3;3-7H,1-2H3;1H4/b6-5+;;;.
What are the key properties of 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane?
2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane has a molecular weight of 911.19 g/mol, XLogP of 14.75, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane is sourced from PubChem (CID 158148314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).