6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride

C17H14ClN5O2S — CID 86630332

IUPAC6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride
SMILESCl.Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(Cn3ccnc3)cc2s1
InChIInChI=1S/C17H13N5O2S.ClH/c18-17-20-16-14(12-2-1-3-13(8-12)22(23)24)6-11(7-15(16)25-17)9-21-5-4-19-10-21;/h1-8,10H,9H2,(H2,18,20);1H
InChIKeyJOFXRSMOAKRLTH-UHFFFAOYSA-N
MW387.85 g/mol
LogP4.12
Rot. Bonds4

About 6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride

6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride (PubChem CID 86630332) has the molecular formula C17H14ClN5O2S and a molecular weight of 387.85 g/mol. Its IUPAC name is 6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride
PubChem CID86630332
Molecular FormulaC17H14ClN5O2S
Molecular Weight387.85 g/mol
Exact Mass387.06
IUPAC Name6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride
SMILESCl.Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(Cn3ccnc3)cc2s1
InChIInChI=1S/C17H13N5O2S.ClH/c18-17-20-16-14(12-2-1-3-13(8-12)22(23)24)6-11(7-15(16)25-17)9-21-5-4-19-10-21;/h1-8,10H,9H2,(H2,18,20);1H
InChIKeyJOFXRSMOAKRLTH-UHFFFAOYSA-N
XLogP4.12
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.12
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'}

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Related Compounds

N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 46227556
1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole
CID 21277826
3-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 28692934
CID 166555407
CID 166555407
1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole
CID 46867547
N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine
CID 133467421
1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67842800
3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine
CID 87256211
2-[2-amino-3-(3-nitrophenyl)phenyl]ethanol
CID 154344655
4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 139050510
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728

Frequently Asked Questions

What is the IUPAC name of 6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride?
The IUPAC name of 6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride (CID 86630332) is 6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for 6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride?
The canonical SMILES for 6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride is Cl.Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(Cn3ccnc3)cc2s1.
What is the InChIKey of 6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride?
The InChIKey is JOFXRSMOAKRLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S.ClH/c18-17-20-16-14(12-2-1-3-13(8-12)22(23)24)6-11(7-15(16)25-17)9-21-5-4-19-10-21;/h1-8,10H,9H2,(H2,18,20);1H.
What are the key properties of 6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride?
6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride has a molecular weight of 387.85 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 86630332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).