3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide

C21H23N3O4S2 — CID 2363507

IUPAC3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
SMILESC=CCN(CC=C)Cn1c(=S)oc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc21
InChIInChI=1S/C21H23N3O4S2/c1-4-12-23(13-5-2)15-24-19-14-18(10-11-20(19)28-21(24)29)30(25,26)22-16-6-8-17(27-3)9-7-16/h4-11,14,22H,1-2,12-13,15H2,3H3
InChIKeyAZEZWWIIPPLDMD-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.40
Rot. Bonds10

About 3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide

3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide (PubChem CID 2363507) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
PubChem CID2363507
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
SMILESC=CCN(CC=C)Cn1c(=S)oc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc21
InChIInChI=1S/C21H23N3O4S2/c1-4-12-23(13-5-2)15-24-19-14-18(10-11-20(19)28-21(24)29)30(25,26)22-16-6-8-17(27-3)9-7-16/h4-11,14,22H,1-2,12-13,15H2,3H3
InChIKeyAZEZWWIIPPLDMD-UHFFFAOYSA-N
XLogP4.40
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide (CID 2363507) is 3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide is C=CCN(CC=C)Cn1c(=S)oc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc21.
What is the InChIKey of 3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The InChIKey is AZEZWWIIPPLDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-4-12-23(13-5-2)15-24-19-14-18(10-11-20(19)28-21(24)29)30(25,26)22-16-6-8-17(27-3)9-7-16/h4-11,14,22H,1-2,12-13,15H2,3H3.
What are the key properties of 3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide has a molecular weight of 445.57 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(prop-2-enyl)amino]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 2363507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).