N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

C19H19N3O4S — CID 41136943

IUPACN-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2c(C)ccc(OC)c21
InChIInChI=1S/C19H19N3O4S/c1-4-11-21-16-15(26-3)10-9-12(2)17(16)27-19(21)20-18(23)13-7-5-6-8-14(13)22(24)25/h5-10H,4,11H2,1-3H3/b20-19-
InChIKeyHNXURVHYQDROOU-VXPUYCOJSA-N
MW385.45 g/mol
LogP4.08
Rot. Bonds5

About N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 41136943) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID41136943
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2c(C)ccc(OC)c21
InChIInChI=1S/C19H19N3O4S/c1-4-11-21-16-15(26-3)10-9-12(2)17(16)27-19(21)20-18(23)13-7-5-6-8-14(13)22(24)25/h5-10H,4,11H2,1-3H3/b20-19-
InChIKeyHNXURVHYQDROOU-VXPUYCOJSA-N
XLogP4.08
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-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-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2150968
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136959
2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
CID 41136958
2-chloro-N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136983
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7541284
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 41136926
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 7153333
N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41149096
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 8613117
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2150822
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136933
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 41136909

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 41136943) is N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is CCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2c(C)ccc(OC)c21.
What is the InChIKey of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is HNXURVHYQDROOU-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-4-11-21-16-15(26-3)10-9-12(2)17(16)27-19(21)20-18(23)13-7-5-6-8-14(13)22(24)25/h5-10H,4,11H2,1-3H3/b20-19-.
What are the key properties of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide has a molecular weight of 385.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 41136943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).