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

C12H8BrClN2OS — CID 106885126

IUPACN-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESClc1ccc2scnc2c1NCc1occc1Br
InChIInChI=1S/C12H8BrClN2OS/c13-7-3-4-17-9(7)5-15-11-8(14)1-2-10-12(11)16-6-18-10/h1-4,6,15H,5H2
InChIKeyTZWKHLXEVRJJAO-UHFFFAOYSA-N
MW343.63 g/mol
LogP4.92
Rot. Bonds3

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

N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine (PubChem CID 106885126) has the molecular formula C12H8BrClN2OS and a molecular weight of 343.63 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
PubChem CID106885126
Molecular FormulaC12H8BrClN2OS
Molecular Weight343.63 g/mol
Exact Mass341.92
IUPAC NameN-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESClc1ccc2scnc2c1NCc1occc1Br
InChIInChI=1S/C12H8BrClN2OS/c13-7-3-4-17-9(7)5-15-11-8(14)1-2-10-12(11)16-6-18-10/h1-4,6,15H,5H2
InChIKeyTZWKHLXEVRJJAO-UHFFFAOYSA-N
XLogP4.92
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.63
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine (CID 106885126) is N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine is Clc1ccc2scnc2c1NCc1occc1Br.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The InChIKey is TZWKHLXEVRJJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2OS/c13-7-3-4-17-9(7)5-15-11-8(14)1-2-10-12(11)16-6-18-10/h1-4,6,15H,5H2.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine has a molecular weight of 343.63 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 106885126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).