2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide

C25H25N3O4S2 — CID 135728933

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide
SMILESCSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(Oc2cccc(C)c2)cc1
InChIInChI=1S/C25H25N3O4S2/c1-17-6-5-7-20(16-17)32-19-12-10-18(11-13-19)26-25(29)22(14-15-33-2)27-24-21-8-3-4-9-23(21)34(30,31)28-24/h3-13,16,22H,14-15H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyRLAQYENFLJMROT-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.59
Rot. Bonds8

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide (PubChem CID 135728933) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide
PubChem CID135728933
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide
SMILESCSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(Oc2cccc(C)c2)cc1
InChIInChI=1S/C25H25N3O4S2/c1-17-6-5-7-20(16-17)32-19-12-10-18(11-13-19)26-25(29)22(14-15-33-2)27-24-21-8-3-4-9-23(21)34(30,31)28-24/h3-13,16,22H,14-15H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyRLAQYENFLJMROT-UHFFFAOYSA-N
XLogP4.59
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 136793239
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135794826
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-prop-2-ynylbutanamide
CID 135711276
(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide
CID 136699002
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
CID 136699000
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
CID 135687294
[2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135736564
cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135736574
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135625193
2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate
CID 135994884
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 135931955
2-(3-methylphenoxy)-N-(4-phenoxyphenyl)propanamide
CID 3937440

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide (CID 135728933) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide is CSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(Oc2cccc(C)c2)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is RLAQYENFLJMROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-17-6-5-7-20(16-17)32-19-12-10-18(11-13-19)26-25(29)22(14-15-33-2)27-24-21-8-3-4-9-23(21)34(30,31)28-24/h3-13,16,22H,14-15H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 495.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 135728933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).