3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C19H15BrN2O2S — CID 40885767

IUPAC3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cccc(OCC)c21
InChIInChI=1S/C19H15BrN2O2S/c1-3-11-22-17-15(24-4-2)9-6-10-16(17)25-19(22)21-18(23)13-7-5-8-14(20)12-13/h1,5-10,12H,4,11H2,2H3/b21-19-
InChIKeyFPBWEDOFKLXTTN-VZCXRCSSSA-N
MW415.31 g/mol
LogP4.24
Rot. Bonds4

About 3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40885767) has the molecular formula C19H15BrN2O2S and a molecular weight of 415.31 g/mol. Its IUPAC name is 3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40885767
Molecular FormulaC19H15BrN2O2S
Molecular Weight415.31 g/mol
Exact Mass414.00
IUPAC Name3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cccc(OCC)c21
InChIInChI=1S/C19H15BrN2O2S/c1-3-11-22-17-15(24-4-2)9-6-10-16(17)25-19(22)21-18(23)13-7-5-8-14(20)12-13/h1,5-10,12H,4,11H2,2H3/b21-19-
InChIKeyFPBWEDOFKLXTTN-VZCXRCSSSA-N
XLogP4.24
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946342
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43946505
4-(dipropylsulfamoyl)-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885835
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 7152857
3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5093286
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 2151357
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 40886103
7-ethoxy-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889892
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151391
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4102084

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40885767) is 3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cccc(OCC)c21.
What is the InChIKey of 3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is FPBWEDOFKLXTTN-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H15BrN2O2S/c1-3-11-22-17-15(24-4-2)9-6-10-16(17)25-19(22)21-18(23)13-7-5-8-14(20)12-13/h1,5-10,12H,4,11H2,2H3/b21-19-.
What are the key properties of 3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 415.31 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40885767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).