N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

C11H6BrCl2N3S2 — CID 43741019

IUPACN-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESClc1cc(Cl)c2nsnc2c1NCc1cc(Br)cs1
InChIInChI=1S/C11H6BrCl2N3S2/c12-5-1-6(18-4-5)3-15-9-7(13)2-8(14)10-11(9)17-19-16-10/h1-2,4,15H,3H2
InChIKeyKDDVUNHGFAHHGJ-UHFFFAOYSA-N
MW395.13 g/mol
LogP5.43
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (PubChem CID 43741019) has the molecular formula C11H6BrCl2N3S2 and a molecular weight of 395.13 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
PubChem CID43741019
Molecular FormulaC11H6BrCl2N3S2
Molecular Weight395.13 g/mol
Exact Mass392.86
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESClc1cc(Cl)c2nsnc2c1NCc1cc(Br)cs1
InChIInChI=1S/C11H6BrCl2N3S2/c12-5-1-6(18-4-5)3-15-9-7(13)2-8(14)10-11(9)17-19-16-10/h1-2,4,15H,3H2
InChIKeyKDDVUNHGFAHHGJ-UHFFFAOYSA-N
XLogP5.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.13
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (CID 43741019) is N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is Clc1cc(Cl)c2nsnc2c1NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The InChIKey is KDDVUNHGFAHHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl2N3S2/c12-5-1-6(18-4-5)3-15-9-7(13)2-8(14)10-11(9)17-19-16-10/h1-2,4,15H,3H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine has a molecular weight of 395.13 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43741019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).