5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine

C12H13ClN4S2 — CID 65475691

IUPAC5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILESCCC1(C)CSC(Nc2c(Cl)ccc3nsnc23)=N1
InChIInChI=1S/C12H13ClN4S2/c1-3-12(2)6-18-11(15-12)14-9-7(13)4-5-8-10(9)17-19-16-8/h4-5H,3,6H2,1-2H3,(H,14,15)
InChIKeyPQKAVQQRWPNQET-UHFFFAOYSA-N
MW312.85 g/mol
LogP4.03
Rot. Bonds2

About 5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine

5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 65475691) has the molecular formula C12H13ClN4S2 and a molecular weight of 312.85 g/mol. Its IUPAC name is 5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine
PubChem CID65475691
Molecular FormulaC12H13ClN4S2
Molecular Weight312.85 g/mol
Exact Mass312.03
IUPAC Name5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILESCCC1(C)CSC(Nc2c(Cl)ccc3nsnc23)=N1
InChIInChI=1S/C12H13ClN4S2/c1-3-12(2)6-18-11(15-12)14-9-7(13)4-5-8-10(9)17-19-16-8/h4-5H,3,6H2,1-2H3,(H,14,15)
InChIKeyPQKAVQQRWPNQET-UHFFFAOYSA-N
XLogP4.03
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine (CID 65475691) is 5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine is CCC1(C)CSC(Nc2c(Cl)ccc3nsnc23)=N1.
What is the InChIKey of 5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is PQKAVQQRWPNQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S2/c1-3-12(2)6-18-11(15-12)14-9-7(13)4-5-8-10(9)17-19-16-8/h4-5H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 312.85 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65475691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).