(Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide

C21H27N3O4S — CID 71199813

IUPAC(Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide
SMILESC=c1[nH]c(-c2cccc(S(C)(=O)=O)c2)n/c1=C(/C=C\CC)C(=O)NCCCOC
InChIInChI=1S/C21H27N3O4S/c1-5-6-11-18(21(25)22-12-8-13-28-3)19-15(2)23-20(24-19)16-9-7-10-17(14-16)29(4,26)27/h6-7,9-11,14H,2,5,8,12-13H2,1,3-4H3,(H,22,25)(H,23,24)/b11-6-,19-18-
InChIKeyDYYDWHLXZWBRRN-JTWZEKQYSA-N
MW417.53 g/mol
LogP1.16
Rot. Bonds9

About (Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide

(Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide (PubChem CID 71199813) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide.

Molecular Properties

Compound Name(Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide
PubChem CID71199813
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide
SMILESC=c1[nH]c(-c2cccc(S(C)(=O)=O)c2)n/c1=C(/C=C\CC)C(=O)NCCCOC
InChIInChI=1S/C21H27N3O4S/c1-5-6-11-18(21(25)22-12-8-13-28-3)19-15(2)23-20(24-19)16-9-7-10-17(14-16)29(4,26)27/h6-7,9-11,14H,2,5,8,12-13H2,1,3-4H3,(H,22,25)(H,23,24)/b11-6-,19-18-
InChIKeyDYYDWHLXZWBRRN-JTWZEKQYSA-N
XLogP1.16
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide?
The IUPAC name of (Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide (CID 71199813) is (Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide.
What is the SMILES notation for (Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide?
The canonical SMILES for (Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide is C=c1[nH]c(-c2cccc(S(C)(=O)=O)c2)n/c1=C(/C=C\CC)C(=O)NCCCOC.
What is the InChIKey of (Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide?
The InChIKey is DYYDWHLXZWBRRN-JTWZEKQYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-5-6-11-18(21(25)22-12-8-13-28-3)19-15(2)23-20(24-19)16-9-7-10-17(14-16)29(4,26)27/h6-7,9-11,14H,2,5,8,12-13H2,1,3-4H3,(H,22,25)(H,23,24)/b11-6-,19-18-.
What are the key properties of (Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide?
(Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide has a molecular weight of 417.53 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide is sourced from PubChem (CID 71199813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).