N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine

C11H5ClFN5O2S — CID 108776007

IUPACN-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H5ClFN5O2S/c12-9-8(18(19)20)10(15-4-14-9)17-11-16-6-2-1-5(13)3-7(6)21-11/h1-4H,(H,14,15,16,17)
InChIKeyJILKTFDQMATPFI-UHFFFAOYSA-N
MW325.71 g/mol
LogP3.53
Rot. Bonds3

About N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine

N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine (PubChem CID 108776007) has the molecular formula C11H5ClFN5O2S and a molecular weight of 325.71 g/mol. Its IUPAC name is N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine
PubChem CID108776007
Molecular FormulaC11H5ClFN5O2S
Molecular Weight325.71 g/mol
Exact Mass324.98
IUPAC NameN-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H5ClFN5O2S/c12-9-8(18(19)20)10(15-4-14-9)17-11-16-6-2-1-5(13)3-7(6)21-11/h1-4H,(H,14,15,16,17)
InChIKeyJILKTFDQMATPFI-UHFFFAOYSA-N
XLogP3.53
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 53.53
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-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 23477358
N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
CID 108777327
6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22535221
6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23479475
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
4-N-(1,3-benzothiazol-2-yl)-6-N-(2-chloro-3-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528610
6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22532048
4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525762
6-chloro-N-(5-chloro-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 62101185
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484201
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22528545
6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine
CID 23490699

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine (CID 108776007) is N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine is O=[N+]([O-])c1c(Cl)ncnc1Nc1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is JILKTFDQMATPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClFN5O2S/c12-9-8(18(19)20)10(15-4-14-9)17-11-16-6-2-1-5(13)3-7(6)21-11/h1-4H,(H,14,15,16,17).
What are the key properties of N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine?
N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 325.71 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108776007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).