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

C12H8ClN5O3S — CID 23477358

IUPACN-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nc3ncnc(Cl)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C12H8ClN5O3S/c1-21-6-2-3-7-8(4-6)22-12(16-7)17-11-9(18(19)20)10(13)14-5-15-11/h2-5H,1H3,(H,14,15,16,17)
InChIKeySAQLMPMRFPAHOJ-UHFFFAOYSA-N
MW337.75 g/mol
LogP3.40
Rot. Bonds4

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

N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine (PubChem CID 23477358) has the molecular formula C12H8ClN5O3S and a molecular weight of 337.75 g/mol. Its IUPAC name is N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
PubChem CID23477358
Molecular FormulaC12H8ClN5O3S
Molecular Weight337.75 g/mol
Exact Mass337.00
IUPAC NameN-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nc3ncnc(Cl)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C12H8ClN5O3S/c1-21-6-2-3-7-8(4-6)22-12(16-7)17-11-9(18(19)20)10(13)14-5-15-11/h2-5H,1H3,(H,14,15,16,17)
InChIKeySAQLMPMRFPAHOJ-UHFFFAOYSA-N
XLogP3.40
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.75
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22532048
N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine
CID 108776007
4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22535223
6-chloro-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 23477564
6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526972
6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22535221
methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533716
6-N-(2,4-dimethoxyphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494973
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529067
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526078
N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535170
2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535175

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine (CID 23477358) is N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine is COc1ccc2nc(Nc3ncnc(Cl)c3[N+](=O)[O-])sc2c1.
What is the InChIKey of N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is SAQLMPMRFPAHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O3S/c1-21-6-2-3-7-8(4-6)22-12(16-7)17-11-9(18(19)20)10(13)14-5-15-11/h2-5H,1H3,(H,14,15,16,17).
What are the key properties of N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine?
N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine has a molecular weight of 337.75 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 23477358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).