N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide

C21H21N2OS+ — CID 2827593

IUPACN-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
SMILESCC[n+]1c(C=CC=CN(C(C)=O)c2ccccc2)sc2ccccc21
InChIInChI=1S/C21H21N2OS/c1-3-22-19-13-7-8-14-20(19)25-21(22)15-9-10-16-23(17(2)24)18-11-5-4-6-12-18/h4-16H,3H2,1-2H3/q+1
InChIKeyHGMUBLQOIQNRPO-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.79
Rot. Bonds5

About N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide

N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide (PubChem CID 2827593) has the molecular formula C21H21N2OS+ and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
PubChem CID2827593
Molecular FormulaC21H21N2OS+
Molecular Weight349.48 g/mol
Exact Mass349.14
IUPAC NameN-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
SMILESCC[n+]1c(C=CC=CN(C(C)=O)c2ccccc2)sc2ccccc21
InChIInChI=1S/C21H21N2OS/c1-3-22-19-13-7-8-14-20(19)25-21(22)15-9-10-16-23(17(2)24)18-11-5-4-6-12-18/h4-16H,3H2,1-2H3/q+1
InChIKeyHGMUBLQOIQNRPO-UHFFFAOYSA-N
XLogP4.79
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The IUPAC name of N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide (CID 2827593) is N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide.
What is the SMILES notation for N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The canonical SMILES for N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide is CC[n+]1c(C=CC=CN(C(C)=O)c2ccccc2)sc2ccccc21.
What is the InChIKey of N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The InChIKey is HGMUBLQOIQNRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2OS/c1-3-22-19-13-7-8-14-20(19)25-21(22)15-9-10-16-23(17(2)24)18-11-5-4-6-12-18/h4-16H,3H2,1-2H3/q+1.
What are the key properties of N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide has a molecular weight of 349.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide is sourced from PubChem (CID 2827593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).