4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine

C12H14ClN5O2S — CID 50881357

IUPAC4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine
SMILESCN1CCN(c2c([N+](=O)[O-])cc(Cl)c3nc(N)sc23)CC1
InChIInChI=1S/C12H14ClN5O2S/c1-16-2-4-17(5-3-16)10-8(18(19)20)6-7(13)9-11(10)21-12(14)15-9/h6H,2-5H2,1H3,(H2,14,15)
InChIKeyXKJGERIGVGLIFV-UHFFFAOYSA-N
MW327.80 g/mol
LogP2.19
Rot. Bonds2

About 4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine

4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 50881357) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine
PubChem CID50881357
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine
SMILESCN1CCN(c2c([N+](=O)[O-])cc(Cl)c3nc(N)sc23)CC1
InChIInChI=1S/C12H14ClN5O2S/c1-16-2-4-17(5-3-16)10-8(18(19)20)6-7(13)9-11(10)21-12(14)15-9/h6H,2-5H2,1H3,(H2,14,15)
InChIKeyXKJGERIGVGLIFV-UHFFFAOYSA-N
XLogP2.19
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine
CID 50881378
2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline
CID 50881285
5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine
CID 135239325
2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
CID 18792757
6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 21354525
2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
CID 4917904
6-methyl-4-nitro-1,3-benzothiazol-2-amine
CID 3147230
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-1-propan-2-ylbenzimidazole
CID 15291316
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 87505168
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine (CID 50881357) is 4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine is CN1CCN(c2c([N+](=O)[O-])cc(Cl)c3nc(N)sc23)CC1.
What is the InChIKey of 4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is XKJGERIGVGLIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c1-16-2-4-17(5-3-16)10-8(18(19)20)6-7(13)9-11(10)21-12(14)15-9/h6H,2-5H2,1H3,(H2,14,15).
What are the key properties of 4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine?
4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 327.80 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 50881357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).