N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide

C15H16ClN5O5S — CID 110510881

IUPACN-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
SMILESCOc1cc(/C=N/NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)cc(Cl)c1OC
InChIInChI=1S/C15H16ClN5O5S/c1-7(27-14-13(23)18-15(24)21-20-14)12(22)19-17-6-8-4-9(16)11(26-3)10(5-8)25-2/h4-7H,1-3H3,(H,19,22)(H2,18,21,23,24)/b17-6+
InChIKeyHWGCUMPQCRGNEA-UBKPWBPPSA-N
MW413.84 g/mol
LogP0.76
Rot. Bonds7

About N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide

N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide (PubChem CID 110510881) has the molecular formula C15H16ClN5O5S and a molecular weight of 413.84 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
PubChem CID110510881
Molecular FormulaC15H16ClN5O5S
Molecular Weight413.84 g/mol
Exact Mass413.06
IUPAC NameN-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
SMILESCOc1cc(/C=N/NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)cc(Cl)c1OC
InChIInChI=1S/C15H16ClN5O5S/c1-7(27-14-13(23)18-15(24)21-20-14)12(22)19-17-6-8-4-9(16)11(26-3)10(5-8)25-2/h4-7H,1-3H3,(H,19,22)(H2,18,21,23,24)/b17-6+
InChIKeyHWGCUMPQCRGNEA-UBKPWBPPSA-N
XLogP0.76
TPSA138.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510924
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787279
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510866
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
CID 110511008
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 110511018
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787268
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510966
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide
CID 110510860
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]propanamide
CID 110511000
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 110511495
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135412058

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
The IUPAC name of N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide (CID 110510881) is N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide is COc1cc(/C=N/NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)cc(Cl)c1OC.
What is the InChIKey of N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
The InChIKey is HWGCUMPQCRGNEA-UBKPWBPPSA-N. The full InChI is InChI=1S/C15H16ClN5O5S/c1-7(27-14-13(23)18-15(24)21-20-14)12(22)19-17-6-8-4-9(16)11(26-3)10(5-8)25-2/h4-7H,1-3H3,(H,19,22)(H2,18,21,23,24)/b17-6+.
What are the key properties of N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide has a molecular weight of 413.84 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide is sourced from PubChem (CID 110510881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).