[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C17H20ClN3OS3 — CID 2497795

IUPAC[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)/N=c1\sccn1Cc1ccccc1Cl
InChIInChI=1S/C17H20ClN3OS3/c1-3-20(4-2)17(23)25-12-15(22)19-16-21(9-10-24-16)11-13-7-5-6-8-14(13)18/h5-10H,3-4,11-12H2,1-2H3/b19-16-
InChIKeyUCAUTGAIXFKQNR-MNDPQUGUSA-N
MW414.02 g/mol
LogP4.04
Rot. Bonds6

About [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 2497795) has the molecular formula C17H20ClN3OS3 and a molecular weight of 414.02 g/mol. Its IUPAC name is [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID2497795
Molecular FormulaC17H20ClN3OS3
Molecular Weight414.02 g/mol
Exact Mass413.05
IUPAC Name[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)/N=c1\sccn1Cc1ccccc1Cl
InChIInChI=1S/C17H20ClN3OS3/c1-3-20(4-2)17(23)25-12-15(22)19-16-21(9-10-24-16)11-13-7-5-6-8-14(13)18/h5-10H,3-4,11-12H2,1-2H3/b19-16-
InChIKeyUCAUTGAIXFKQNR-MNDPQUGUSA-N
XLogP4.04
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.02
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2686905
methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate
CID 9054250
N-[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 46411211
(1Z)-1-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyclopropylthiourea
CID 42913202
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525232
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 24509115
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2517202
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414135
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 60599665
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 52751602
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703150
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide
CID 7434085

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 2497795) is [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)/N=c1\sccn1Cc1ccccc1Cl.
What is the InChIKey of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is UCAUTGAIXFKQNR-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H20ClN3OS3/c1-3-20(4-2)17(23)25-12-15(22)19-16-21(9-10-24-16)11-13-7-5-6-8-14(13)18/h5-10H,3-4,11-12H2,1-2H3/b19-16-.
What are the key properties of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 414.02 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 2497795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).