5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide

C16H11BrN2O3S — CID 43945181

IUPAC5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)o2)sc2cc(OC)ccc21
InChIInChI=1S/C16H11BrN2O3S/c1-3-8-19-11-5-4-10(21-2)9-13(11)23-16(19)18-15(20)12-6-7-14(17)22-12/h1,4-7,9H,8H2,2H3/b18-16-
InChIKeyLQPQTKNKXOVZLS-VLGSPTGOSA-N
MW391.25 g/mol
LogP3.44
Rot. Bonds3

About 5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide

5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide (PubChem CID 43945181) has the molecular formula C16H11BrN2O3S and a molecular weight of 391.25 g/mol. Its IUPAC name is 5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
PubChem CID43945181
Molecular FormulaC16H11BrN2O3S
Molecular Weight391.25 g/mol
Exact Mass389.97
IUPAC Name5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)o2)sc2cc(OC)ccc21
InChIInChI=1S/C16H11BrN2O3S/c1-3-8-19-11-5-4-10(21-2)9-13(11)23-16(19)18-15(20)12-6-7-14(17)22-12/h1,4-7,9H,8H2,2H3/b18-16-
InChIKeyLQPQTKNKXOVZLS-VLGSPTGOSA-N
XLogP3.44
TPSA56.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 43945517
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 5092790
4-chloro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3364118
7-ethoxy-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889889
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3633646
2,4-difluoro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43945183
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3553342
2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108111
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4999886
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4671047
2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126709
2-ethylsulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004864

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide (CID 43945181) is 5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc(Br)o2)sc2cc(OC)ccc21.
What is the InChIKey of 5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
The InChIKey is LQPQTKNKXOVZLS-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H11BrN2O3S/c1-3-8-19-11-5-4-10(21-2)9-13(11)23-16(19)18-15(20)12-6-7-14(17)22-12/h1,4-7,9H,8H2,2H3/b18-16-.
What are the key properties of 5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide has a molecular weight of 391.25 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide is sourced from PubChem (CID 43945181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).