N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide

C18H12N8O5S — CID 22528538

IUPACN'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12N8O5S/c27-17(10-5-1-3-7-12(10)25(28)29)24-23-16-14(26(30)31)15(19-9-20-16)22-18-21-11-6-2-4-8-13(11)32-18/h1-9H,(H,24,27)(H2,19,20,21,22,23)
InChIKeySJEOURXGUWHTFB-UHFFFAOYSA-N
MW452.41 g/mol
LogP3.40
Rot. Bonds7

About N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide

N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide (PubChem CID 22528538) has the molecular formula C18H12N8O5S and a molecular weight of 452.41 g/mol. Its IUPAC name is N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
PubChem CID22528538
Molecular FormulaC18H12N8O5S
Molecular Weight452.41 g/mol
Exact Mass452.07
IUPAC NameN'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12N8O5S/c27-17(10-5-1-3-7-12(10)25(28)29)24-23-16-14(26(30)31)15(19-9-20-16)22-18-21-11-6-2-4-8-13(11)32-18/h1-9H,(H,24,27)(H2,19,20,21,22,23)
InChIKeySJEOURXGUWHTFB-UHFFFAOYSA-N
XLogP3.40
TPSA178.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22528545
2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22534423
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535175
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22531933
4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22528526
4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528579
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484201
4-N-(1,3-benzothiazol-2-yl)-6-N-(2-chloro-3-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528610
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528939

Frequently Asked Questions

What is the IUPAC name of N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The IUPAC name of N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide (CID 22528538) is N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide is O=C(NNc1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The InChIKey is SJEOURXGUWHTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N8O5S/c27-17(10-5-1-3-7-12(10)25(28)29)24-23-16-14(26(30)31)15(19-9-20-16)22-18-21-11-6-2-4-8-13(11)32-18/h1-9H,(H,24,27)(H2,19,20,21,22,23).
What are the key properties of N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide has a molecular weight of 452.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide is sourced from PubChem (CID 22528538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).