N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C16H12N8O6S — CID 4031958

IUPACN-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESO=C(Cc1nnc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)s1)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N8O6S/c25-11-5-10(18-15(28)19-11)14(27)20-16-23-22-13(31-16)6-12(26)21-17-7-8-2-1-3-9(4-8)24(29)30/h1-5,7H,6H2,(H,21,26)(H,20,23,27)(H2,18,19,25,28)
InChIKeyNYNOUOOSJWPDRP-UHFFFAOYSA-N
MW444.39 g/mol
LogP-0.23
Rot. Bonds7

About N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 4031958) has the molecular formula C16H12N8O6S and a molecular weight of 444.39 g/mol. Its IUPAC name is N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID4031958
Molecular FormulaC16H12N8O6S
Molecular Weight444.39 g/mol
Exact Mass444.06
IUPAC NameN-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESO=C(Cc1nnc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)s1)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N8O6S/c25-11-5-10(18-15(28)19-11)14(27)20-16-23-22-13(31-16)6-12(26)21-17-7-8-2-1-3-9(4-8)24(29)30/h1-5,7H,6H2,(H,21,26)(H,20,23,27)(H2,18,19,25,28)
InChIKeyNYNOUOOSJWPDRP-UHFFFAOYSA-N
XLogP-0.23
TPSA205.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 135495607
2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44660104
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-pyridin-3-ylacetamide
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N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-[5-[2-[(2Z)-2-benzylidenehydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5440690
N-[(3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929758
2-(4-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6875923
2-(4-aminophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 110515234
2-naphthalen-1-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5394055
N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100784
2-(1-methylpyrrol-2-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5395300
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 4031958) is N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is O=C(Cc1nnc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)s1)NN=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is NYNOUOOSJWPDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8O6S/c25-11-5-10(18-15(28)19-11)14(27)20-16-23-22-13(31-16)6-12(26)21-17-7-8-2-1-3-9(4-8)24(29)30/h1-5,7H,6H2,(H,21,26)(H,20,23,27)(H2,18,19,25,28).
What are the key properties of N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 444.39 g/mol, XLogP of -0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 4031958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).