1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one

C13H15N3O3S — CID 3435999

IUPAC1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one
SMILESCOc1ccc(NC2=N/C(=N/CC(C)=O)S2)c(OC)c1
InChIInChI=1S/C13H15N3O3S/c1-8(17)7-14-12-16-13(20-12)15-10-5-4-9(18-2)6-11(10)19-3/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyOCBUORGZYAVYKQ-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.16
Rot. Bonds5

About 1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one

1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one (PubChem CID 3435999) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one.

Molecular Properties

Compound Name1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one
PubChem CID3435999
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one
SMILESCOc1ccc(NC2=N/C(=N/CC(C)=O)S2)c(OC)c1
InChIInChI=1S/C13H15N3O3S/c1-8(17)7-14-12-16-13(20-12)15-10-5-4-9(18-2)6-11(10)19-3/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyOCBUORGZYAVYKQ-UHFFFAOYSA-N
XLogP2.16
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(2,4-dimethoxyanilino)-3-pyridinyl]acetamide
CID 113020010
N-(2,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-thiazol-2-amine
CID 43382052
N-[4-[[6-(2,4-dimethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878632
1-(2,4-dimethoxyphenyl)-3-(3-oxobutyl)urea
CID 108895113
3-acetamido-N-(2,4-dimethoxyphenyl)-4-methoxybenzamide
CID 110764309
N-[4-[2-(2,4-dimethoxyanilino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 1092446
2,4-dimethoxy-N-methylaniline;ethane
CID 143206191
2-(2,4-dimethoxyanilino)-N-methylacetamide
CID 26510077
N-(2,4-dimethoxyphenyl)-2-methylprop-2-enamide
CID 101065891
N-(2,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362621
1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2,4-dimethoxyphenyl)urea
CID 5146476
5-(2,4-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402513

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one?
The IUPAC name of 1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one (CID 3435999) is 1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one.
What is the SMILES notation for 1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one?
The canonical SMILES for 1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one is COc1ccc(NC2=N/C(=N/CC(C)=O)S2)c(OC)c1.
What is the InChIKey of 1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one?
The InChIKey is OCBUORGZYAVYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8(17)7-14-12-16-13(20-12)15-10-5-4-9(18-2)6-11(10)19-3/h4-6H,7H2,1-3H3,(H,14,15,16).
What are the key properties of 1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one?
1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one has a molecular weight of 293.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,4-dimethoxyanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one is sourced from PubChem (CID 3435999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).