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

C20H17N7O3S — CID 22534348

IUPACN'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESCc1cccc2sc(Nc3ncnc(NNC(=O)Cc4ccccc4)c3[N+](=O)[O-])nc12
InChIInChI=1S/C20H17N7O3S/c1-12-6-5-9-14-16(12)23-20(31-14)24-18-17(27(29)30)19(22-11-21-18)26-25-15(28)10-13-7-3-2-4-8-13/h2-9,11H,10H2,1H3,(H,25,28)(H2,21,22,23,24,26)
InChIKeyXHJJIXSGUSHHMH-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.73
Rot. Bonds7

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

N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (PubChem CID 22534348) has the molecular formula C20H17N7O3S and a molecular weight of 435.47 g/mol. Its IUPAC name is N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
PubChem CID22534348
Molecular FormulaC20H17N7O3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC NameN'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESCc1cccc2sc(Nc3ncnc(NNC(=O)Cc4ccccc4)c3[N+](=O)[O-])nc12
InChIInChI=1S/C20H17N7O3S/c1-12-6-5-9-14-16(12)23-20(31-14)24-18-17(27(29)30)19(22-11-21-18)26-25-15(28)10-13-7-3-2-4-8-13/h2-9,11H,10H2,1H3,(H,25,28)(H2,21,22,23,24,26)
InChIKeyXHJJIXSGUSHHMH-UHFFFAOYSA-N
XLogP3.73
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.73
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'}

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Related Compounds

N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22533947
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22534334
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 22527544
N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23495322
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22534342
6-N-(3,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23484884
6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23485730
6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22526524
4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine
CID 22534352
4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526069
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23478550
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23488780

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The IUPAC name of N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (CID 22534348) is N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is Cc1cccc2sc(Nc3ncnc(NNC(=O)Cc4ccccc4)c3[N+](=O)[O-])nc12.
What is the InChIKey of N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The InChIKey is XHJJIXSGUSHHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3S/c1-12-6-5-9-14-16(12)23-20(31-14)24-18-17(27(29)30)19(22-11-21-18)26-25-15(28)10-13-7-3-2-4-8-13/h2-9,11H,10H2,1H3,(H,25,28)(H2,21,22,23,24,26).
What are the key properties of N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide has a molecular weight of 435.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is sourced from PubChem (CID 22534348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).