N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide

C23H20N4OS — CID 85081146

IUPACN-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C=CCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H20N4OS/c24-18-7-1-2-8-19(18)26-22(28)17-13-11-16(12-14-17)6-5-15-25-23-27-20-9-3-4-10-21(20)29-23/h1-14H,15,24H2,(H,25,27)(H,26,28)
InChIKeyBDMHGPVLVZENNV-UHFFFAOYSA-N
MW400.51 g/mol
LogP5.26
Rot. Bonds6

About N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide

N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide (PubChem CID 85081146) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide
PubChem CID85081146
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC NameN-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C=CCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H20N4OS/c24-18-7-1-2-8-19(18)26-22(28)17-13-11-16(12-14-17)6-5-15-25-23-27-20-9-3-4-10-21(20)29-23/h1-14H,15,24H2,(H,25,27)(H,26,28)
InChIKeyBDMHGPVLVZENNV-UHFFFAOYSA-N
XLogP5.26
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 87079051
N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide
CID 10430420
N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide
CID 54761837
N-(2-aminophenyl)-4-[(E)-3-oxoprop-1-enyl]benzamide
CID 141088053
4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide
CID 10094148
(E)-3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 115342690
2-amino-N-(1,3-benzothiazol-2-yl)benzamide
CID 828314
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
CID 8882679
3,5-diamino-N-(1,3-benzothiazol-2-yl)benzamide
CID 61092934
4-amino-N-(1,3-benzothiazol-2-yl)-3,5-difluorobenzamide
CID 63187259
N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide
CID 87078415

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide (CID 85081146) is N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide is Nc1ccccc1NC(=O)c1ccc(C=CCNc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide?
The InChIKey is BDMHGPVLVZENNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c24-18-7-1-2-8-19(18)26-22(28)17-13-11-16(12-14-17)6-5-15-25-23-27-20-9-3-4-10-21(20)29-23/h1-14H,15,24H2,(H,25,27)(H,26,28).
What are the key properties of N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide?
N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide has a molecular weight of 400.51 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide is sourced from PubChem (CID 85081146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).