2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

C20H17N7O3S — CID 22534423

IUPAC2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1ccc2nc(Nc3ncnc(NNC(=O)c4ccccc4C)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C20H17N7O3S/c1-11-7-8-14-15(9-11)31-20(23-14)24-17-16(27(29)30)18(22-10-21-17)25-26-19(28)13-6-4-3-5-12(13)2/h3-10H,1-2H3,(H,26,28)(H2,21,22,23,24,25)
InChIKeyFXUNALDGESQERH-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.11
Rot. Bonds6

About 2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22534423) has the molecular formula C20H17N7O3S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22534423
Molecular FormulaC20H17N7O3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Name2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1ccc2nc(Nc3ncnc(NNC(=O)c4ccccc4C)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C20H17N7O3S/c1-11-7-8-14-15(9-11)31-20(23-14)24-17-16(27(29)30)18(22-10-21-17)25-26-19(28)13-6-4-3-5-12(13)2/h3-10H,1-2H3,(H,26,28)(H2,21,22,23,24,25)
InChIKeyFXUNALDGESQERH-UHFFFAOYSA-N
XLogP4.11
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide with MolForge

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Related Compounds

2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535175
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22528538
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19150088
6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23479475
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22528545
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22534334
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22530676
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517
N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535170
4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528579

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 22534423) is 2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is Cc1ccc2nc(Nc3ncnc(NNC(=O)c4ccccc4C)c3[N+](=O)[O-])sc2c1.
What is the InChIKey of 2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is FXUNALDGESQERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3S/c1-11-7-8-14-15(9-11)31-20(23-14)24-17-16(27(29)30)18(22-10-21-17)25-26-19(28)13-6-4-3-5-12(13)2/h3-10H,1-2H3,(H,26,28)(H2,21,22,23,24,25).
What are the key properties of 2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 435.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22534423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).