N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide

C16H16ClN5O3S — CID 8879180

IUPACN-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESCn1nc(SCC(=O)N/N=C\C(Cl)=C\c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H16ClN5O3S/c1-21-15(24)14(20-22(2)16(21)25)26-10-13(23)19-18-9-12(17)8-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,23)/b12-8-,18-9-
InChIKeySWENYMNXBVSXFI-PSGQQEAGSA-N
MW393.86 g/mol
LogP0.95
Rot. Bonds6

About N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide

N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide (PubChem CID 8879180) has the molecular formula C16H16ClN5O3S and a molecular weight of 393.86 g/mol. Its IUPAC name is N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
PubChem CID8879180
Molecular FormulaC16H16ClN5O3S
Molecular Weight393.86 g/mol
Exact Mass393.07
IUPAC NameN-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESCn1nc(SCC(=O)N/N=C\C(Cl)=C\c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H16ClN5O3S/c1-21-15(24)14(20-22(2)16(21)25)26-10-13(23)19-18-9-12(17)8-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,23)/b12-8-,18-9-
InChIKeySWENYMNXBVSXFI-PSGQQEAGSA-N
XLogP0.95
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 50.95
H-Bond Donors ≤ 51
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

2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 8879293
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-3-phenylpropylideneamino]acetamide
CID 8879412
N-[[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1414618
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 8879319
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-pyridin-2-ylethylideneamino]acetamide
CID 8879153
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3313043
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879349
N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878839
N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879674
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide
CID 6866837
N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879163
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
CID 8872985

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide (CID 8879180) is N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide is Cn1nc(SCC(=O)N/N=C\C(Cl)=C\c2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The InChIKey is SWENYMNXBVSXFI-PSGQQEAGSA-N. The full InChI is InChI=1S/C16H16ClN5O3S/c1-21-15(24)14(20-22(2)16(21)25)26-10-13(23)19-18-9-12(17)8-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,23)/b12-8-,18-9-.
What are the key properties of N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide has a molecular weight of 393.86 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 8879180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).