methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate

C21H25N3O5S2 — CID 135960853

IUPACmethyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1cccs1
InChIInChI=1S/C21H25N3O5S2/c1-29-20(26)14-16(17-9-7-13-30-17)23-19(25)11-3-2-6-12-22-21-15-8-4-5-10-18(15)31(27,28)24-21/h4-5,7-10,13,16H,2-3,6,11-12,14H2,1H3,(H,22,24)(H,23,25)
InChIKeyJCWNVOYADCYTND-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.77
Rot. Bonds10

About methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate

methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 135960853) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate
PubChem CID135960853
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Namemethyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1cccs1
InChIInChI=1S/C21H25N3O5S2/c1-29-20(26)14-16(17-9-7-13-30-17)23-19(25)11-3-2-6-12-22-21-15-8-4-5-10-18(15)31(27,28)24-21/h4-5,7-10,13,16H,2-3,6,11-12,14H2,1H3,(H,22,24)(H,23,25)
InChIKeyJCWNVOYADCYTND-UHFFFAOYSA-N
XLogP2.77
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
CID 43709873
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
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-pyridin-2-ylhexanamide
CID 137263923
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290
N-[3-(aminomethyl)pentan-3-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137095616
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744
methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 135905206
3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide
CID 135900292

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate (CID 135960853) is methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1cccs1.
What is the InChIKey of methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is JCWNVOYADCYTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-29-20(26)14-16(17-9-7-13-30-17)23-19(25)11-3-2-6-12-22-21-15-8-4-5-10-18(15)31(27,28)24-21/h4-5,7-10,13,16H,2-3,6,11-12,14H2,1H3,(H,22,24)(H,23,25).
What are the key properties of methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 463.58 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 135960853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).