6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide

C25H32N4O4S — CID 135993438

IUPAC6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C25H32N4O4S/c1-3-17-29(18-23(30)27-21-13-8-6-11-19(21)2)24(31)15-5-4-10-16-26-25-20-12-7-9-14-22(20)34(32,33)28-25/h6-9,11-14H,3-5,10,15-18H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyGCWPGDSFJOODRK-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.47
Rot. Bonds11

About 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide (PubChem CID 135993438) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide.

Molecular Properties

Compound Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide
PubChem CID135993438
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C25H32N4O4S/c1-3-17-29(18-23(30)27-21-13-8-6-11-19(21)2)24(31)15-5-4-10-16-26-25-20-12-7-9-14-22(20)34(32,33)28-25/h6-9,11-14H,3-5,10,15-18H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyGCWPGDSFJOODRK-UHFFFAOYSA-N
XLogP3.47
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid
CID 137072724
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide
CID 135993446
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(ethylamino)ethyl]hexanamide
CID 137032650
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772410
4-(1H-indol-3-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbutanamide
CID 25161859
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide;hydrochloride
CID 119267479
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide
CID 136935244
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide?
The IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide (CID 135993438) is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide.
What is the SMILES notation for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide?
The canonical SMILES for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide is CCCN(CC(=O)Nc1ccccc1C)C(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide?
The InChIKey is GCWPGDSFJOODRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-3-17-29(18-23(30)27-21-13-8-6-11-19(21)2)24(31)15-5-4-10-16-26-25-20-12-7-9-14-22(20)34(32,33)28-25/h6-9,11-14H,3-5,10,15-18H2,1-2H3,(H,26,28)(H,27,30).
What are the key properties of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide?
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide has a molecular weight of 484.62 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide is sourced from PubChem (CID 135993438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).