5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

C19H16ClN3O4S — CID 5091416

IUPAC5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(OCC)ccc21
InChIInChI=1S/C19H16ClN3O4S/c1-3-9-22-16-8-6-13(27-4-2)11-17(16)28-19(22)21-18(24)14-10-12(20)5-7-15(14)23(25)26/h3,5-8,10-11H,1,4,9H2,2H3/b21-19-
InChIKeyFOQPKCQVNSFLIG-VZCXRCSSSA-N
MW417.87 g/mol
LogP4.59
Rot. Bonds6

About 5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 5091416) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID5091416
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(OCC)ccc21
InChIInChI=1S/C19H16ClN3O4S/c1-3-9-22-16-8-6-13(27-4-2)11-17(16)28-19(22)21-18(24)14-10-12(20)5-7-15(14)23(25)26/h3,5-8,10-11H,1,4,9H2,2H3/b21-19-
InChIKeyFOQPKCQVNSFLIG-VZCXRCSSSA-N
XLogP4.59
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.59
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-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4,5-dimethoxy-2-nitrobenzamide
CID 43942954
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 3562157
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 4613615
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3459558
2,5-dichloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4983260
methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5096211
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 5049714
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4997257
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
CID 43943439
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 4121901
ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4282830

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 5091416) is 5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is C=CCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(OCC)ccc21.
What is the InChIKey of 5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is FOQPKCQVNSFLIG-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-3-9-22-16-8-6-13(27-4-2)11-17(16)28-19(22)21-18(24)14-10-12(20)5-7-15(14)23(25)26/h3,5-8,10-11H,1,4,9H2,2H3/b21-19-.
What are the key properties of 5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide has a molecular weight of 417.87 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 5091416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).