2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide

C21H22N2O2S — CID 2428528

IUPAC2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H22N2O2S/c1-21(2)15-10-6-7-11-16(15)23(3)18(21)13-19(26)22-20(24)14-9-5-8-12-17(14)25-4/h5-13H,1-4H3,(H,22,24,26)/b18-13+
InChIKeyNZZKHBAIOKVFPR-QGOAFFKASA-N
MW366.49 g/mol
LogP4.06
Rot. Bonds3

About 2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide

2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide (PubChem CID 2428528) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide
PubChem CID2428528
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H22N2O2S/c1-21(2)15-10-6-7-11-16(15)23(3)18(21)13-19(26)22-20(24)14-9-5-8-12-17(14)25-4/h5-13H,1-4H3,(H,22,24,26)/b18-13+
InChIKeyNZZKHBAIOKVFPR-QGOAFFKASA-N
XLogP4.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide?
The IUPAC name of 2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide (CID 2428528) is 2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide?
The canonical SMILES for 2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide is COc1ccccc1C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of 2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide?
The InChIKey is NZZKHBAIOKVFPR-QGOAFFKASA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-21(2)15-10-6-7-11-16(15)23(3)18(21)13-19(26)22-20(24)14-9-5-8-12-17(14)25-4/h5-13H,1-4H3,(H,22,24,26)/b18-13+.
What are the key properties of 2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide?
2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide has a molecular weight of 366.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide is sourced from PubChem (CID 2428528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).