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

C18H14N8O3S — CID 22534342

IUPACN'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
SMILESCc1cccc2sc(Nc3ncnc(NNC(=O)c4cccnc4)c3[N+](=O)[O-])nc12
InChIInChI=1S/C18H14N8O3S/c1-10-4-2-6-12-13(10)22-18(30-12)23-15-14(26(28)29)16(21-9-20-15)24-25-17(27)11-5-3-7-19-8-11/h2-9H,1H3,(H,25,27)(H2,20,21,22,23,24)
InChIKeyGSIOXTSASIIDEZ-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.20
Rot. Bonds6

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

N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide (PubChem CID 22534342) has the molecular formula C18H14N8O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
PubChem CID22534342
Molecular FormulaC18H14N8O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC NameN'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
SMILESCc1cccc2sc(Nc3ncnc(NNC(=O)c4cccnc4)c3[N+](=O)[O-])nc12
InChIInChI=1S/C18H14N8O3S/c1-10-4-2-6-12-13(10)22-18(30-12)23-15-14(26(28)29)16(21-9-20-15)24-25-17(27)11-5-3-7-19-8-11/h2-9H,1H3,(H,25,27)(H2,20,21,22,23,24)
InChIKeyGSIOXTSASIIDEZ-UHFFFAOYSA-N
XLogP3.20
TPSA147.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22534334
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22534348
N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23480909
6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23485730
6-N-(3,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23484884
N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536631
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 22527544
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23487391
6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22526524
N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 19149623
4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine
CID 22534352
2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22534423

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
The IUPAC name of N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide (CID 22534342) is N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide.
What is the SMILES notation for N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
The canonical SMILES for N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide is Cc1cccc2sc(Nc3ncnc(NNC(=O)c4cccnc4)c3[N+](=O)[O-])nc12.
What is the InChIKey of N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
The InChIKey is GSIOXTSASIIDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O3S/c1-10-4-2-6-12-13(10)22-18(30-12)23-15-14(26(28)29)16(21-9-20-15)24-25-17(27)11-5-3-7-19-8-11/h2-9H,1H3,(H,25,27)(H2,20,21,22,23,24).
What are the key properties of N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide has a molecular weight of 422.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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]pyridine-3-carbohydrazide is sourced from PubChem (CID 22534342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).