N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide

C21H22IN2OS+ — CID 53315273

IUPACN-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide
SMILESCC(=O)N/C(=C/c1ccccc1)c1sc2ccccc2[n+]1CCCCI
InChIInChI=1S/C21H21IN2OS/c1-16(25)23-18(15-17-9-3-2-4-10-17)21-24(14-8-7-13-22)19-11-5-6-12-20(19)26-21/h2-6,9-12,15H,7-8,13-14H2,1H3/p+1/b18-15+
InChIKeyLTRXKPWXRVWKEE-OBGWFSINSA-O
MW477.39 g/mol
LogP5.04
Rot. Bonds7

About N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide

N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide (PubChem CID 53315273) has the molecular formula C21H22IN2OS+ and a molecular weight of 477.39 g/mol. Its IUPAC name is N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide
PubChem CID53315273
Molecular FormulaC21H22IN2OS+
Molecular Weight477.39 g/mol
Exact Mass477.05
IUPAC NameN-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide
SMILESCC(=O)N/C(=C/c1ccccc1)c1sc2ccccc2[n+]1CCCCI
InChIInChI=1S/C21H21IN2OS/c1-16(25)23-18(15-17-9-3-2-4-10-17)21-24(14-8-7-13-22)19-11-5-6-12-20(19)26-21/h2-6,9-12,15H,7-8,13-14H2,1H3/p+1/b18-15+
InChIKeyLTRXKPWXRVWKEE-OBGWFSINSA-O
XLogP5.04
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
Benzenamine, 4-(2-benzothiazolyl)-2-iodo-
CID 384526
2-(4'-Methylaminophenyl)benzothiazole
CID 9837643
Styryl 7
CID 1549069
2-(4-(Dimethylamino)phenyl)-3,6-dimethyl-1,3-benzothiazol-3-ium
CID 16954
3-((2-Benzothiazolylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453437
2-(4'-Dimethylaminophenyl)-6-[125I]iodobenzothiazole
CID 10339601
4-(6-Iodobenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 10547782
4-(1,3-Benzothiazol-2-yl)-3-iodoaniline
CID 44342063

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide?
The IUPAC name of N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide (CID 53315273) is N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide.
What is the SMILES notation for N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide?
The canonical SMILES for N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide is CC(=O)N/C(=C/c1ccccc1)c1sc2ccccc2[n+]1CCCCI.
What is the InChIKey of N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide?
The InChIKey is LTRXKPWXRVWKEE-OBGWFSINSA-O. The full InChI is InChI=1S/C21H21IN2OS/c1-16(25)23-18(15-17-9-3-2-4-10-17)21-24(14-8-7-13-22)19-11-5-6-12-20(19)26-21/h2-6,9-12,15H,7-8,13-14H2,1H3/p+1/b18-15+.
What are the key properties of N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide?
N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide has a molecular weight of 477.39 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide is sourced from PubChem (CID 53315273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).