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

C17H13BrN2O2S — CID 43945517

IUPAC5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)o2)sc2cc(CC)ccc21
InChIInChI=1S/C17H13BrN2O2S/c1-3-9-20-12-6-5-11(4-2)10-14(12)23-17(20)19-16(21)13-7-8-15(18)22-13/h1,5-8,10H,4,9H2,2H3/b19-17-
InChIKeyMPYKGBDQFRWLBF-ZPHPHTNESA-N
MW389.27 g/mol
LogP3.99
Rot. Bonds3

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

5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide (PubChem CID 43945517) has the molecular formula C17H13BrN2O2S and a molecular weight of 389.27 g/mol. Its IUPAC name is 5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
PubChem CID43945517
Molecular FormulaC17H13BrN2O2S
Molecular Weight389.27 g/mol
Exact Mass387.99
IUPAC Name5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)o2)sc2cc(CC)ccc21
InChIInChI=1S/C17H13BrN2O2S/c1-3-9-20-12-6-5-11(4-2)10-14(12)23-17(20)19-16(21)13-7-8-15(18)22-13/h1,5-8,10H,4,9H2,2H3/b19-17-
InChIKeyMPYKGBDQFRWLBF-ZPHPHTNESA-N
XLogP3.99
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 53.99
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

5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 43945181
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40951945
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508445
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 40997025
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43945932
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43978322
4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997071
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997108
methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40700215

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide (CID 43945517) is 5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc(Br)o2)sc2cc(CC)ccc21.
What is the InChIKey of 5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
The InChIKey is MPYKGBDQFRWLBF-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H13BrN2O2S/c1-3-9-20-12-6-5-11(4-2)10-14(12)23-17(20)19-16(21)13-7-8-15(18)22-13/h1,5-8,10H,4,9H2,2H3/b19-17-.
What are the key properties of 5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide has a molecular weight of 389.27 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide is sourced from PubChem (CID 43945517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).