N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide

C26H22N2OS — CID 1284800

IUPACN-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide
SMILESCn1c2c(s/c1=N\C(=O)C(c1ccccc1)c1ccccc1)CCc1ccccc1-2
InChIInChI=1S/C26H22N2OS/c1-28-24-21-15-9-8-10-18(21)16-17-22(24)30-26(28)27-25(29)23(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-15,23H,16-17H2,1H3/b27-26-
InChIKeyMKEQTGWIMXKSMF-RQZHXJHFSA-N
MW410.54 g/mol
LogP5.11
Rot. Bonds3

About N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide

N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide (PubChem CID 1284800) has the molecular formula C26H22N2OS and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide
PubChem CID1284800
Molecular FormulaC26H22N2OS
Molecular Weight410.54 g/mol
Exact Mass410.15
IUPAC NameN-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide
SMILESCn1c2c(s/c1=N\C(=O)C(c1ccccc1)c1ccccc1)CCc1ccccc1-2
InChIInChI=1S/C26H22N2OS/c1-28-24-21-15-9-8-10-18(21)16-17-22(24)30-26(28)27-25(29)23(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-15,23H,16-17H2,1H3/b27-26-
InChIKeyMKEQTGWIMXKSMF-RQZHXJHFSA-N
XLogP5.11
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide?
The IUPAC name of N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide (CID 1284800) is N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide.
What is the SMILES notation for N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide?
The canonical SMILES for N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide is Cn1c2c(s/c1=N\C(=O)C(c1ccccc1)c1ccccc1)CCc1ccccc1-2.
What is the InChIKey of N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide?
The InChIKey is MKEQTGWIMXKSMF-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H22N2OS/c1-28-24-21-15-9-8-10-18(21)16-17-22(24)30-26(28)27-25(29)23(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-15,23H,16-17H2,1H3/b27-26-.
What are the key properties of N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide?
N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide has a molecular weight of 410.54 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide is sourced from PubChem (CID 1284800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).