N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

C18H15N3O4S — CID 2151178

IUPACN-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cccc(OC)c21
InChIInChI=1S/C18H15N3O4S/c1-3-10-20-16-14(25-2)8-5-9-15(16)26-18(20)19-17(22)12-6-4-7-13(11-12)21(23)24/h3-9,11H,1,10H2,2H3/b19-18-
InChIKeyOOVIITYBWASBSY-HNENSFHCSA-N
MW369.40 g/mol
LogP3.55
Rot. Bonds5

About N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (PubChem CID 2151178) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
PubChem CID2151178
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC NameN-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cccc(OC)c21
InChIInChI=1S/C18H15N3O4S/c1-3-10-20-16-14(25-2)8-5-9-15(16)26-18(20)19-17(22)12-6-4-7-13(11-12)21(23)24/h3-9,11H,1,10H2,2H3/b19-18-
InChIKeyOOVIITYBWASBSY-HNENSFHCSA-N
XLogP3.55
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.55
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'}

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Related Compounds

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 40508854
3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851755
N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-fluorobenzamide
CID 43943697
4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943813
3-fluoro-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851733
2-iodo-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944458
2,3-dimethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508397
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 41235527
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2150822
4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 18560809
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 2151210
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 27604137

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The IUPAC name of N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (CID 2151178) is N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.
What is the SMILES notation for N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The canonical SMILES for N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is C=CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cccc(OC)c21.
What is the InChIKey of N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The InChIKey is OOVIITYBWASBSY-HNENSFHCSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-3-10-20-16-14(25-2)8-5-9-15(16)26-18(20)19-17(22)12-6-4-7-13(11-12)21(23)24/h3-9,11H,1,10H2,2H3/b19-18-.
What are the key properties of N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide has a molecular weight of 369.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is sourced from PubChem (CID 2151178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).