N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide

C19H13BrN2O2S — CID 1254658

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Br)o1
InChIInChI=1S/C19H13BrN2O2S/c20-17-10-9-15(24-17)18(23)21-11-12-5-7-13(8-6-12)19-22-14-3-1-2-4-16(14)25-19/h1-10H,11H2,(H,21,23)
InChIKeyMMEHGCHRMYQPSK-UHFFFAOYSA-N
MW413.30 g/mol
LogP5.25
Rot. Bonds4

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide (PubChem CID 1254658) has the molecular formula C19H13BrN2O2S and a molecular weight of 413.30 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide
PubChem CID1254658
Molecular FormulaC19H13BrN2O2S
Molecular Weight413.30 g/mol
Exact Mass411.99
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Br)o1
InChIInChI=1S/C19H13BrN2O2S/c20-17-10-9-15(24-17)18(23)21-11-12-5-7-13(8-6-12)19-22-14-3-1-2-4-16(14)25-19/h1-10H,11H2,(H,21,23)
InChIKeyMMEHGCHRMYQPSK-UHFFFAOYSA-N
XLogP5.25
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Furan-2-carboxylic acid 4-benzothiazol-2-yl-benzylamide
CID 2979650
5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 795005
5-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-furamide
CID 983644
5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
CID 2101616
(E)-3-(5-Benzothiazol-2-yl-furan-2-yl)-2-cyano-N-methyl-acrylamide
CID 946504
2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1076222
N-[4-(1,3-benzothiazol-2-yl)benzyl]-1-benzofuran-2-carboxamide
CID 1254657
N-[2-(1,3-benzothiazol-2-yl)phenyl]-5-bromofuran-2-carboxamide
CID 2215189
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromo-2-furamide
CID 2232815
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2335783
5-bromo-N-(4-(thiazolo[5,4-b]pyridin-2-yl)phenyl)furan-2-carboxamide
CID 5310112
5-bromo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]furan-2-carboxamide
CID 5310501

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide (CID 1254658) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide is O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Br)o1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide?
The InChIKey is MMEHGCHRMYQPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O2S/c20-17-10-9-15(24-17)18(23)21-11-12-5-7-13(8-6-12)19-22-14-3-1-2-4-16(14)25-19/h1-10H,11H2,(H,21,23).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide has a molecular weight of 413.30 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 1254658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).