N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide

C19H20N4O5S — CID 135858537

IUPACN-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCNC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C19H20N4O5S/c1-28-14-6-4-5-13(11-14)19(25)21-10-9-20-17(24)12-22-18-15-7-2-3-8-16(15)29(26,27)23-18/h2-8,11H,9-10,12H2,1H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyUPONTLDJJVZRHY-UHFFFAOYSA-N
MW416.46 g/mol
LogP0.28
Rot. Bonds7

About N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide

N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide (PubChem CID 135858537) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide
PubChem CID135858537
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC NameN-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCNC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C19H20N4O5S/c1-28-14-6-4-5-13(11-14)19(25)21-10-9-20-17(24)12-22-18-15-7-2-3-8-16(15)29(26,27)23-18/h2-8,11H,9-10,12H2,1H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyUPONTLDJJVZRHY-UHFFFAOYSA-N
XLogP0.28
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide with MolForge

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Related Compounds

N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581
N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide
CID 135623909
N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide
CID 135401608
3-methoxy-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 40718391
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
3-methoxy-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 108539227
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
CID 135428340
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135995514
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 135589587
N-(2-amino-2-ethylbutyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137078563
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide (CID 135858537) is N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCNC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is UPONTLDJJVZRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-28-14-6-4-5-13(11-14)19(25)21-10-9-20-17(24)12-22-18-15-7-2-3-8-16(15)29(26,27)23-18/h2-8,11H,9-10,12H2,1H3,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide?
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 416.46 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 135858537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).