N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide

C20H22N4OS — CID 143137308

IUPACN-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide
SMILESCC(=O)C/N=C(\C)Nc1ccc(CCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N4OS/c1-14(25)13-22-15(2)23-17-9-7-16(8-10-17)11-12-21-20-24-18-5-3-4-6-19(18)26-20/h3-10H,11-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyKLYDIHOEGVTILV-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.37
Rot. Bonds7

About N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide

N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide (PubChem CID 143137308) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide.

Molecular Properties

Compound NameN-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide
PubChem CID143137308
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide
SMILESCC(=O)C/N=C(\C)Nc1ccc(CCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N4OS/c1-14(25)13-22-15(2)23-17-9-7-16(8-10-17)11-12-21-20-24-18-5-3-4-6-19(18)26-20/h3-10H,11-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyKLYDIHOEGVTILV-UHFFFAOYSA-N
XLogP4.37
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627877
(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one
CID 58628098
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111067549
N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 46879650
N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 143137295
(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one
CID 58627799
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55635604
ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate
CID 58627770
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one
CID 58628033

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide?
The IUPAC name of N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide (CID 143137308) is N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide.
What is the SMILES notation for N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide?
The canonical SMILES for N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide is CC(=O)C/N=C(\C)Nc1ccc(CCNc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide?
The InChIKey is KLYDIHOEGVTILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-14(25)13-22-15(2)23-17-9-7-16(8-10-17)11-12-21-20-24-18-5-3-4-6-19(18)26-20/h3-10H,11-13H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide?
N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide has a molecular weight of 366.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide is sourced from PubChem (CID 143137308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).