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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).