N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

C18H15N3O4S — CID 3459558

IUPACN-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(OC)ccc21
InChIInChI=1S/C18H15N3O4S/c1-3-10-20-15-9-8-12(25-2)11-16(15)26-18(20)19-17(22)13-6-4-5-7-14(13)21(23)24/h3-9,11H,1,10H2,2H3/b19-18-
InChIKeyRYUNBWQQQUWXGV-HNENSFHCSA-N
MW369.40 g/mol
LogP3.55
Rot. Bonds5

About N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 3459558) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID3459558
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC NameN-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(OC)ccc21
InChIInChI=1S/C18H15N3O4S/c1-3-10-20-15-9-8-12(25-2)11-16(15)26-18(20)19-17(22)13-6-4-5-7-14(13)21(23)24/h3-9,11H,1,10H2,2H3/b19-18-
InChIKeyRYUNBWQQQUWXGV-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-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 5157855
2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3689396
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3380936
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4,5-dimethoxy-2-nitrobenzamide
CID 43942954
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 8613117
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide
CID 43979584
5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 5091416
2,5-dichloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4983260
2,3-dimethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508397
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937513
4-tert-butyl-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5206212
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 4121901

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 3459558) is N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is C=CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(OC)ccc21.
What is the InChIKey of N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is RYUNBWQQQUWXGV-HNENSFHCSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-3-10-20-15-9-8-12(25-2)11-16(15)26-18(20)19-17(22)13-6-4-5-7-14(13)21(23)24/h3-9,11H,1,10H2,2H3/b19-18-.
What are the key properties of N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-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-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 3459558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).