N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C19H15N5O5S — CID 42989921

IUPACN-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)N/N=c1/sc2ccccc2n1C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H15N5O5S/c1-10(16(25)20-21-19-22(2)12-7-3-4-9-14(12)30-19)23-17(26)11-6-5-8-13(24(28)29)15(11)18(23)27/h3-10H,1-2H3,(H,20,25)/b21-19+
InChIKeyGWCSTKZODOGZPC-XUTLUUPISA-N
MW425.43 g/mol
LogP1.76
Rot. Bonds4

About N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 42989921) has the molecular formula C19H15N5O5S and a molecular weight of 425.43 g/mol. Its IUPAC name is N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID42989921
Molecular FormulaC19H15N5O5S
Molecular Weight425.43 g/mol
Exact Mass425.08
IUPAC NameN-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)N/N=c1/sc2ccccc2n1C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H15N5O5S/c1-10(16(25)20-21-19-22(2)12-7-3-4-9-14(12)30-19)23-17(26)11-6-5-8-13(24(28)29)15(11)18(23)27/h3-10H,1-2H3,(H,20,25)/b21-19+
InChIKeyGWCSTKZODOGZPC-XUTLUUPISA-N
XLogP1.76
TPSA126.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
CID 55942964
cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide
CID 129431705
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 26536679
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 43043205
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 25473450
methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 55515276

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 42989921) is N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)N/N=c1/sc2ccccc2n1C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is GWCSTKZODOGZPC-XUTLUUPISA-N. The full InChI is InChI=1S/C19H15N5O5S/c1-10(16(25)20-21-19-22(2)12-7-3-4-9-14(12)30-19)23-17(26)11-6-5-8-13(24(28)29)15(11)18(23)27/h3-10H,1-2H3,(H,20,25)/b21-19+.
What are the key properties of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 425.43 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 42989921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).