(2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole

C23H21NO3S — CID 59360298

IUPAC(2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole
SMILESCC/C(=C1/Oc2ccccc2N1Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21NO3S/c1-2-22(28(25,26)19-13-7-4-8-14-19)23-24(17-18-11-5-3-6-12-18)20-15-9-10-16-21(20)27-23/h3-16H,2,17H2,1H3/b23-22-
InChIKeyZRDZSPYTJFAFDB-FCQUAONHSA-N
MW391.49 g/mol
LogP5.14
Rot. Bonds5

About (2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole

(2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole (PubChem CID 59360298) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is (2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole.

Molecular Properties

Compound Name(2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole
PubChem CID59360298
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name(2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole
SMILESCC/C(=C1/Oc2ccccc2N1Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21NO3S/c1-2-22(28(25,26)19-13-7-4-8-14-19)23-24(17-18-11-5-3-6-12-18)20-15-9-10-16-21(20)27-23/h3-16H,2,17H2,1H3/b23-22-
InChIKeyZRDZSPYTJFAFDB-FCQUAONHSA-N
XLogP5.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid
CID 84817962
ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10662803
methyl 3-(phenoxazin-10-ylmethyl)benzoate
CID 19024789
(10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol
CID 89151753
1-(benzenesulfonyl)-N-(4-ethylphenyl)formamide
CID 4118590
N-(10-benzylphenoxazin-3-yl)-4-ethenylbenzenesulfonamide
CID 102247948
1-benzyl-3-(2-oxobutyl)-3H-indol-2-one
CID 53381662
4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one
CID 95917189
benzenesulfonic acid;propanoic acid
CID 6713682
ethane;10-hexylphenoxazine
CID 143421722
N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46373336
5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one
CID 59783881

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole?
The IUPAC name of (2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole (CID 59360298) is (2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole.
What is the SMILES notation for (2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole?
The canonical SMILES for (2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole is CC/C(=C1/Oc2ccccc2N1Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole?
The InChIKey is ZRDZSPYTJFAFDB-FCQUAONHSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-2-22(28(25,26)19-13-7-4-8-14-19)23-24(17-18-11-5-3-6-12-18)20-15-9-10-16-21(20)27-23/h3-16H,2,17H2,1H3/b23-22-.
What are the key properties of (2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole?
(2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole has a molecular weight of 391.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole is sourced from PubChem (CID 59360298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).