N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

C18H17N3O3S — CID 41235527

IUPACN-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCCc1cccc2s/c(=N\C(=O)c3cccc([N+](=O)[O-])c3)n(CC)c12
InChIInChI=1S/C18H17N3O3S/c1-3-12-7-6-10-15-16(12)20(4-2)18(25-15)19-17(22)13-8-5-9-14(11-13)21(23)24/h5-11H,3-4H2,1-2H3/b19-18-
InChIKeyKUTFBEYEDKVWTB-HNENSFHCSA-N
MW355.42 g/mol
LogP3.93
Rot. Bonds4

About N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (PubChem CID 41235527) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
PubChem CID41235527
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCCc1cccc2s/c(=N\C(=O)c3cccc([N+](=O)[O-])c3)n(CC)c12
InChIInChI=1S/C18H17N3O3S/c1-3-12-7-6-10-15-16(12)20(4-2)18(25-15)19-17(22)13-8-5-9-14(11-13)21(23)24/h5-11H,3-4H2,1-2H3/b19-18-
InChIKeyKUTFBEYEDKVWTB-HNENSFHCSA-N
XLogP3.93
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide 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-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151038
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152719
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151273
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2150822
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192
4-cyano-N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40691093
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylamino)benzamide
CID 41260572
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151178
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 8613037
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 4058561
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 7154092

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The IUPAC name of N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (CID 41235527) is N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.
What is the SMILES notation for N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The canonical SMILES for N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is CCc1cccc2s/c(=N\C(=O)c3cccc([N+](=O)[O-])c3)n(CC)c12.
What is the InChIKey of N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The InChIKey is KUTFBEYEDKVWTB-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-3-12-7-6-10-15-16(12)20(4-2)18(25-15)19-17(22)13-8-5-9-14(11-13)21(23)24/h5-11H,3-4H2,1-2H3/b19-18-.
What are the key properties of N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide has a molecular weight of 355.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is sourced from PubChem (CID 41235527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).