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

C11H7Cl2N3S2 — CID 164612612

IUPAC4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine
SMILESClc1cnc(CNc2ccc3sncc3c2Cl)s1
InChIInChI=1S/C11H7Cl2N3S2/c12-9-4-15-10(17-9)5-14-7-1-2-8-6(11(7)13)3-16-18-8/h1-4,14H,5H2
InChIKeyXJFSNMBDCPUFPG-UHFFFAOYSA-N
MW316.24 g/mol
LogP4.67
Rot. Bonds3

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

4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine (PubChem CID 164612612) has the molecular formula C11H7Cl2N3S2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine.

Molecular Properties

Compound Name4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine
PubChem CID164612612
Molecular FormulaC11H7Cl2N3S2
Molecular Weight316.24 g/mol
Exact Mass314.95
IUPAC Name4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine
SMILESClc1cnc(CNc2ccc3sncc3c2Cl)s1
InChIInChI=1S/C11H7Cl2N3S2/c12-9-4-15-10(17-9)5-14-7-1-2-8-6(11(7)13)3-16-18-8/h1-4,14H,5H2
InChIKeyXJFSNMBDCPUFPG-UHFFFAOYSA-N
XLogP4.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine?
The IUPAC name of 4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine (CID 164612612) is 4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine.
What is the SMILES notation for 4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine?
The canonical SMILES for 4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine is Clc1cnc(CNc2ccc3sncc3c2Cl)s1.
What is the InChIKey of 4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine?
The InChIKey is XJFSNMBDCPUFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3S2/c12-9-4-15-10(17-9)5-14-7-1-2-8-6(11(7)13)3-16-18-8/h1-4,14H,5H2.
What are the key properties of 4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine?
4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine has a molecular weight of 316.24 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine is sourced from PubChem (CID 164612612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).