N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide

C18H9BrCl2N2O2S — CID 2232815

IUPACN-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Br)o1
InChIInChI=1S/C18H9BrCl2N2O2S/c19-15-6-5-13(25-15)17(24)23-16-10(7-9(20)8-11(16)21)18-22-12-3-1-2-4-14(12)26-18/h1-8H,(H,23,24)
InChIKeyCCKFIERXSFPBOC-UHFFFAOYSA-N
MW468.16 g/mol
LogP6.88
Rot. Bonds3

About N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide

N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide (PubChem CID 2232815) has the molecular formula C18H9BrCl2N2O2S and a molecular weight of 468.16 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide
PubChem CID2232815
Molecular FormulaC18H9BrCl2N2O2S
Molecular Weight468.16 g/mol
Exact Mass465.89
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Br)o1
InChIInChI=1S/C18H9BrCl2N2O2S/c19-15-6-5-13(25-15)17(24)23-16-10(7-9(20)8-11(16)21)18-22-12-3-1-2-4-14(12)26-18/h1-8H,(H,23,24)
InChIKeyCCKFIERXSFPBOC-UHFFFAOYSA-N
XLogP6.88
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.16
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide (CID 2232815) is N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide is O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Br)o1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide?
The InChIKey is CCKFIERXSFPBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrCl2N2O2S/c19-15-6-5-13(25-15)17(24)23-16-10(7-9(20)8-11(16)21)18-22-12-3-1-2-4-14(12)26-18/h1-8H,(H,23,24).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide has a molecular weight of 468.16 g/mol, XLogP of 6.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 2232815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).