N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C26H23N5O2S2 — CID 168578663

IUPACN-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1ccc2nc(SCc3cc(C=NNc4nc(-c5ccccc5)cs4)ccc3OC)[nH]c2c1
InChIInChI=1S/C26H23N5O2S2/c1-32-20-9-10-21-22(13-20)29-25(28-21)34-15-19-12-17(8-11-24(19)33-2)14-27-31-26-30-23(16-35-26)18-6-4-3-5-7-18/h3-14,16H,15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyDIABVNPOQNEFCZ-UHFFFAOYSA-N
MW501.64 g/mol
LogP6.44
Rot. Bonds9

About N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578663) has the molecular formula C26H23N5O2S2 and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168578663
Molecular FormulaC26H23N5O2S2
Molecular Weight501.64 g/mol
Exact Mass501.13
IUPAC NameN-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1ccc2nc(SCc3cc(C=NNc4nc(-c5ccccc5)cs4)ccc3OC)[nH]c2c1
InChIInChI=1S/C26H23N5O2S2/c1-32-20-9-10-21-22(13-20)29-25(28-21)34-15-19-12-17(8-11-24(19)33-2)14-27-31-26-30-23(16-35-26)18-6-4-3-5-7-18/h3-14,16H,15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyDIABVNPOQNEFCZ-UHFFFAOYSA-N
XLogP6.44
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579506
N-[[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576710
N-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576858
N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576686
2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine
CID 168592282
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 6308548
N-[(3,5-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576843
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578178
N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578134
3-[[2-methoxy-5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 168578658
1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630270
N-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579122

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578663) is N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is COc1ccc2nc(SCc3cc(C=NNc4nc(-c5ccccc5)cs4)ccc3OC)[nH]c2c1.
What is the InChIKey of N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is DIABVNPOQNEFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S2/c1-32-20-9-10-21-22(13-20)29-25(28-21)34-15-19-12-17(8-11-24(19)33-2)14-27-31-26-30-23(16-35-26)18-6-4-3-5-7-18/h3-14,16H,15H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 501.64 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).