N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide

C20H19N3O4S — CID 4162516

IUPACN-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19N3O4S/c1-4-11-22-17-10-7-15(23(25)26)12-18(17)28-20(22)21-19(24)14-5-8-16(9-6-14)27-13(2)3/h4-10,12-13H,1,11H2,2-3H3/b21-20-
InChIKeyPAJZOGXSLQFHOG-MRCUWXFGSA-N
MW397.46 g/mol
LogP4.33
Rot. Bonds6

About N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide

N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide (PubChem CID 4162516) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
PubChem CID4162516
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19N3O4S/c1-4-11-22-17-10-7-15(23(25)26)12-18(17)28-20(22)21-19(24)14-5-8-16(9-6-14)27-13(2)3/h4-10,12-13H,1,11H2,2-3H3/b21-20-
InChIKeyPAJZOGXSLQFHOG-MRCUWXFGSA-N
XLogP4.33
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide 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

4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4104058
4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40952032
4-propan-2-yloxy-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3410426
3,4-diethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943079
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
CID 40951542
2-(4-methoxyphenoxy)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943061
3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851755
2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide
CID 43943494
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
2,3-dimethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508397
4-nitro-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508691
methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 40997296

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide?
The IUPAC name of N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide (CID 4162516) is N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide?
The canonical SMILES for N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide is C=CCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide?
The InChIKey is PAJZOGXSLQFHOG-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-4-11-22-17-10-7-15(23(25)26)12-18(17)28-20(22)21-19(24)14-5-8-16(9-6-14)27-13(2)3/h4-10,12-13H,1,11H2,2-3H3/b21-20-.
What are the key properties of N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide?
N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide has a molecular weight of 397.46 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide is sourced from PubChem (CID 4162516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).