4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine

C11H11ClN4O2S — CID 50881378

IUPAC4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine
SMILESNc1nc2c(Cl)cc([N+](=O)[O-])c(N3CCCC3)c2s1
InChIInChI=1S/C11H11ClN4O2S/c12-6-5-7(16(17)18)9(15-3-1-2-4-15)10-8(6)14-11(13)19-10/h5H,1-4H2,(H2,13,14)
InChIKeyJZJCSCGSUQKKBZ-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.04
Rot. Bonds2

About 4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine

4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine (PubChem CID 50881378) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.75 g/mol. Its IUPAC name is 4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine
PubChem CID50881378
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.75 g/mol
Exact Mass298.03
IUPAC Name4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine
SMILESNc1nc2c(Cl)cc([N+](=O)[O-])c(N3CCCC3)c2s1
InChIInChI=1S/C11H11ClN4O2S/c12-6-5-7(16(17)18)9(15-3-1-2-4-15)10-8(6)14-11(13)19-10/h5H,1-4H2,(H2,13,14)
InChIKeyJZJCSCGSUQKKBZ-UHFFFAOYSA-N
XLogP3.04
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-6-nitro-7-pyrrolidin-1-yl-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-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine
CID 50881357
3-chloro-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 91674503
4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole
CID 2836575
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline
CID 50881285
6-methyl-4-nitro-1,3-benzothiazol-2-amine
CID 3147230
7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 87505168
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
5,6-dichloro-3-nitropyridin-2-amine
CID 15392047
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
5-nitro-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 47204491
5-nitro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 4057749

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine?
The IUPAC name of 4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine (CID 50881378) is 4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine is Nc1nc2c(Cl)cc([N+](=O)[O-])c(N3CCCC3)c2s1.
What is the InChIKey of 4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine?
The InChIKey is JZJCSCGSUQKKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c12-6-5-7(16(17)18)9(15-3-1-2-4-15)10-8(6)14-11(13)19-10/h5H,1-4H2,(H2,13,14).
What are the key properties of 4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine?
4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine has a molecular weight of 298.75 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 50881378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).