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

C18H18N4O4S — CID 135858581

IUPACN-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)NCCNC(=O)c1ccccc1
InChIInChI=1S/C18H18N4O4S/c23-16(19-10-11-20-18(24)13-6-2-1-3-7-13)12-21-17-14-8-4-5-9-15(14)27(25,26)22-17/h1-9H,10-12H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeyZFMBPHVOTSXGCW-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.27
Rot. Bonds6

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

N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide (PubChem CID 135858581) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
PubChem CID135858581
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)NCCNC(=O)c1ccccc1
InChIInChI=1S/C18H18N4O4S/c23-16(19-10-11-20-18(24)13-6-2-1-3-7-13)12-21-17-14-8-4-5-9-15(14)27(25,26)22-17/h1-9H,10-12H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeyZFMBPHVOTSXGCW-UHFFFAOYSA-N
XLogP0.27
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.27
H-Bond Donors ≤ 53
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

N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide
CID 135858537
N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide
CID 136644396
N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 154750677
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
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135618471
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 135953904
4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide
CID 135964706

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide (CID 135858581) is N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide?
The InChIKey is ZFMBPHVOTSXGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c23-16(19-10-11-20-18(24)13-6-2-1-3-7-13)12-21-17-14-8-4-5-9-15(14)27(25,26)22-17/h1-9H,10-12H2,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide?
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide has a molecular weight of 386.43 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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]benzamide is sourced from PubChem (CID 135858581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).