N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine

C12H9ClN2S2 — CID 86579990

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine
SMILESClc1ccc(CNc2ccc3ncsc3c2)s1
InChIInChI=1S/C12H9ClN2S2/c13-12-4-2-9(17-12)6-14-8-1-3-10-11(5-8)16-7-15-10/h1-5,7,14H,6H2
InChIKeyVKNYNVBGSHIPRI-UHFFFAOYSA-N
MW280.81 g/mol
LogP4.62
Rot. Bonds3

About N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine

N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine (PubChem CID 86579990) has the molecular formula C12H9ClN2S2 and a molecular weight of 280.81 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine
PubChem CID86579990
Molecular FormulaC12H9ClN2S2
Molecular Weight280.81 g/mol
Exact Mass279.99
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine
SMILESClc1ccc(CNc2ccc3ncsc3c2)s1
InChIInChI=1S/C12H9ClN2S2/c13-12-4-2-9(17-12)6-14-8-1-3-10-11(5-8)16-7-15-10/h1-5,7,14H,6H2
InChIKeyVKNYNVBGSHIPRI-UHFFFAOYSA-N
XLogP4.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.81
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine (CID 86579990) is N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine is Clc1ccc(CNc2ccc3ncsc3c2)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine?
The InChIKey is VKNYNVBGSHIPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S2/c13-12-4-2-9(17-12)6-14-8-1-3-10-11(5-8)16-7-15-10/h1-5,7,14H,6H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine?
N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine has a molecular weight of 280.81 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 86579990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).