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

C19H18N4O4S — CID 135401608

IUPACN-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C19H18N4O4S/c24-17(11-20-18-15-6-1-2-7-16(15)28(26,27)23-18)21-14-5-3-4-12(10-14)19(25)22-13-8-9-13/h1-7,10,13H,8-9,11H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyQYCBAWFDXJBUHW-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.26
Rot. Bonds5

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

N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide (PubChem CID 135401608) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide
PubChem CID135401608
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C19H18N4O4S/c24-17(11-20-18-15-6-1-2-7-16(15)28(26,27)23-18)21-14-5-3-4-12(10-14)19(25)22-13-8-9-13/h1-7,10,13H,8-9,11H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyQYCBAWFDXJBUHW-UHFFFAOYSA-N
XLogP1.26
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
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
N-(1-adamantyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135954932
3-[(2-cyanoacetyl)amino]-N-cyclopropylbenzamide
CID 168520744
N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137127069
N-cyclopropyl-3-[[2-[(2-phenylacetyl)amino]acetyl]amino]benzamide
CID 26110998
N-cyclopropyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 27447667
N-cyclopropyl-3-(cyclopropylamino)benzamide
CID 103438850
N-cyclopropyl-3-(5-hydroxypentanoylamino)benzamide
CID 79199370
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide
CID 135912779
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 135912778

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide?
The IUPAC name of N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide (CID 135401608) is N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide?
The InChIKey is QYCBAWFDXJBUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c24-17(11-20-18-15-6-1-2-7-16(15)28(26,27)23-18)21-14-5-3-4-12(10-14)19(25)22-13-8-9-13/h1-7,10,13H,8-9,11H2,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide?
N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide has a molecular weight of 398.44 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide is sourced from PubChem (CID 135401608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).