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

C17H13BrN2O2S2 — CID 4123909

IUPAC5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(OCC)ccc21
InChIInChI=1S/C17H13BrN2O2S2/c1-3-9-20-12-6-5-11(22-4-2)10-14(12)24-17(20)19-16(21)13-7-8-15(18)23-13/h1,5-8,10H,4,9H2,2H3/b19-17-
InChIKeyPXDYFHPXKTUMBW-ZPHPHTNESA-N
MW421.34 g/mol
LogP4.30
Rot. Bonds4

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

5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (PubChem CID 4123909) has the molecular formula C17H13BrN2O2S2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
PubChem CID4123909
Molecular FormulaC17H13BrN2O2S2
Molecular Weight421.34 g/mol
Exact Mass419.96
IUPAC Name5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(OCC)ccc21
InChIInChI=1S/C17H13BrN2O2S2/c1-3-9-20-12-6-5-11(22-4-2)10-14(12)24-17(20)19-16(21)13-7-8-15(18)23-13/h1,5-8,10H,4,9H2,2H3/b19-17-
InChIKeyPXDYFHPXKTUMBW-ZPHPHTNESA-N
XLogP4.30
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.30
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-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4611043
2,5-dichloro-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4066731
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 3301758
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 3288333
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide
CID 43945815
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 16880094
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4999886
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 3345851
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide
CID 43945246
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945258
3-cyclopentyl-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945237
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
CID 16912518

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (CID 4123909) is 5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(OCC)ccc21.
What is the InChIKey of 5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The InChIKey is PXDYFHPXKTUMBW-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H13BrN2O2S2/c1-3-9-20-12-6-5-11(22-4-2)10-14(12)24-17(20)19-16(21)13-7-8-15(18)23-13/h1,5-8,10H,4,9H2,2H3/b19-17-.
What are the key properties of 5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide has a molecular weight of 421.34 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is sourced from PubChem (CID 4123909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).