1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one

C12H12ClN3OS — CID 1284507

IUPAC1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one
SMILESCC(=O)C/N=C1/N=C(Nc2c(C)cccc2Cl)S1
InChIInChI=1S/C12H12ClN3OS/c1-7-4-3-5-9(13)10(7)15-12-16-11(18-12)14-6-8(2)17/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyMPWXVESZHUWHJD-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.11
Rot. Bonds3

About 1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one

1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one (PubChem CID 1284507) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one.

Molecular Properties

Compound Name1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one
PubChem CID1284507
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one
SMILESCC(=O)C/N=C1/N=C(Nc2c(C)cccc2Cl)S1
InChIInChI=1S/C12H12ClN3OS/c1-7-4-3-5-9(13)10(7)15-12-16-11(18-12)14-6-8(2)17/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyMPWXVESZHUWHJD-UHFFFAOYSA-N
XLogP3.11
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80569393
N-(2-chloro-6-methylphenyl)-4-ethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 113496105
2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424811
1-[4-(2,6-dichloroanilino)thiophen-3-yl]propan-2-one
CID 20759454
2-(2-chloro-6-methylanilino)-3-fluorobenzoic acid
CID 66257062
methyl 2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424812
2-[3-(2-chloro-6-methylanilino)thiophen-2-yl]acetic acid
CID 23457167
N-(2-chloro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66255718
[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium
CID 20801
3-chloro-2-[(2-methylbenzoyl)amino]benzoic acid
CID 23208226
N-[2-[(2-chloro-6-methylanilino)methyl]thiophen-3-yl]acetamide
CID 66384810
5-(2-chloro-6-methylanilino)pyrazine-2-carboxylic acid
CID 107372478

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one?
The IUPAC name of 1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one (CID 1284507) is 1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one.
What is the SMILES notation for 1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one?
The canonical SMILES for 1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one is CC(=O)C/N=C1/N=C(Nc2c(C)cccc2Cl)S1.
What is the InChIKey of 1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one?
The InChIKey is MPWXVESZHUWHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-7-4-3-5-9(13)10(7)15-12-16-11(18-12)14-6-8(2)17/h3-5H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one?
1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one has a molecular weight of 281.77 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chloro-6-methylanilino)-1,3-thiazet-2-ylidene]amino]propan-2-one is sourced from PubChem (CID 1284507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).