methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate

C16H18ClN3O2S2 — CID 9054250

IUPACmethyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)N=c1sccn1Cc1ccccc1Cl
InChIInChI=1S/C16H18ClN3O2S2/c1-22-14(21)7-4-8-18-15(23)19-16-20(9-10-24-16)11-12-5-2-3-6-13(12)17/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,18,23)
InChIKeyYLXPTJGNARPYFN-UHFFFAOYSA-N
MW383.93 g/mol
LogP2.98
Rot. Bonds6

About methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate

methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate (PubChem CID 9054250) has the molecular formula C16H18ClN3O2S2 and a molecular weight of 383.93 g/mol. Its IUPAC name is methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate
PubChem CID9054250
Molecular FormulaC16H18ClN3O2S2
Molecular Weight383.93 g/mol
Exact Mass383.05
IUPAC Namemethyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)N=c1sccn1Cc1ccccc1Cl
InChIInChI=1S/C16H18ClN3O2S2/c1-22-14(21)7-4-8-18-15(23)19-16-20(9-10-24-16)11-12-5-2-3-6-13(12)17/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,18,23)
InChIKeyYLXPTJGNARPYFN-UHFFFAOYSA-N
XLogP2.98
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.93
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-1-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyclopropylthiourea
CID 42913202
1-(2-methoxyethyl)-3-[3-(naphthalen-1-ylmethyl)-1,3-thiazol-2-ylidene]thiourea
CID 9098371
1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea
CID 9096846
N-[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 46411211
methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111175263
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2497795
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 60599665
2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium
CID 9098391
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525232
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703150
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2517202
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55386735

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate (CID 9054250) is methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate is COC(=O)CCCNC(=S)N=c1sccn1Cc1ccccc1Cl.
What is the InChIKey of methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate?
The InChIKey is YLXPTJGNARPYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S2/c1-22-14(21)7-4-8-18-15(23)19-16-20(9-10-24-16)11-12-5-2-3-6-13(12)17/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,18,23).
What are the key properties of methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate?
methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate has a molecular weight of 383.93 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate is sourced from PubChem (CID 9054250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).