N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide

C21H15N3O4S — CID 16850698

IUPACN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide
SMILESCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H15N3O4S/c1-23-18-13-15(24(26)27)10-11-19(18)29-21(23)22-20(25)14-6-5-9-17(12-14)28-16-7-3-2-4-8-16/h2-13H,1H3/b22-21-
InChIKeyFYPYWRBSDVAFRM-DQRAZIAOSA-N
MW405.44 g/mol
LogP4.68
Rot. Bonds4

About N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide

N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide (PubChem CID 16850698) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide.

Molecular Properties

Compound NameN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide
PubChem CID16850698
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC NameN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide
SMILESCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H15N3O4S/c1-23-18-13-15(24(26)27)10-11-19(18)29-21(23)22-20(25)14-6-5-9-17(12-14)28-16-7-3-2-4-8-16/h2-13H,1H3/b22-21-
InChIKeyFYPYWRBSDVAFRM-DQRAZIAOSA-N
XLogP4.68
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.68
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'}

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Related Compounds

N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 16851080
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850741
4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850647
2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850695
2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850632
4-butoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850641
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
CID 16850744
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 16850685
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 4183334

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide?
The IUPAC name of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide (CID 16850698) is N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide.
What is the SMILES notation for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide?
The canonical SMILES for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide is Cn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide?
The InChIKey is FYPYWRBSDVAFRM-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-23-18-13-15(24(26)27)10-11-19(18)29-21(23)22-20(25)14-6-5-9-17(12-14)28-16-7-3-2-4-8-16/h2-13H,1H3/b22-21-.
What are the key properties of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide?
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide has a molecular weight of 405.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide is sourced from PubChem (CID 16850698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).