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

C12H11N3S2 — CID 164621424

IUPACN-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine
SMILESCc1cnc(CNc2ccc3sncc3c2)s1
InChIInChI=1S/C12H11N3S2/c1-8-5-14-12(16-8)7-13-10-2-3-11-9(4-10)6-15-17-11/h2-6,13H,7H2,1H3
InChIKeyWAHGVMYLKZPBTP-UHFFFAOYSA-N
MW261.38 g/mol
LogP3.67
Rot. Bonds3

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

N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine (PubChem CID 164621424) has the molecular formula C12H11N3S2 and a molecular weight of 261.38 g/mol. Its IUPAC name is N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine
PubChem CID164621424
Molecular FormulaC12H11N3S2
Molecular Weight261.38 g/mol
Exact Mass261.04
IUPAC NameN-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine
SMILESCc1cnc(CNc2ccc3sncc3c2)s1
InChIInChI=1S/C12H11N3S2/c1-8-5-14-12(16-8)7-13-10-2-3-11-9(4-10)6-15-17-11/h2-6,13H,7H2,1H3
InChIKeyWAHGVMYLKZPBTP-UHFFFAOYSA-N
XLogP3.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine?
The IUPAC name of N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine (CID 164621424) is N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine.
What is the SMILES notation for N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine?
The canonical SMILES for N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine is Cc1cnc(CNc2ccc3sncc3c2)s1.
What is the InChIKey of N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine?
The InChIKey is WAHGVMYLKZPBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S2/c1-8-5-14-12(16-8)7-13-10-2-3-11-9(4-10)6-15-17-11/h2-6,13H,7H2,1H3.
What are the key properties of N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine?
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine has a molecular weight of 261.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine is sourced from PubChem (CID 164621424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).