ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate

C14H12ClN3O4S2 — CID 23047576

IUPACethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)NSc2cccc(Cl)c2)n1
InChIInChI=1S/C14H12ClN3O4S2/c1-2-22-12(20)11(19)10-7-23-14(16-10)17-13(21)18-24-9-5-3-4-8(15)6-9/h3-7H,2H2,1H3,(H2,16,17,18,21)
InChIKeyRSUMYDPFWCGQHO-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.37
Rot. Bonds6

About ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate

ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate (PubChem CID 23047576) has the molecular formula C14H12ClN3O4S2 and a molecular weight of 385.85 g/mol. Its IUPAC name is ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
PubChem CID23047576
Molecular FormulaC14H12ClN3O4S2
Molecular Weight385.85 g/mol
Exact Mass385.00
IUPAC Nameethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)NSc2cccc(Cl)c2)n1
InChIInChI=1S/C14H12ClN3O4S2/c1-2-22-12(20)11(19)10-7-23-14(16-10)17-13(21)18-24-9-5-3-4-8(15)6-9/h3-7H,2H2,1H3,(H2,16,17,18,21)
InChIKeyRSUMYDPFWCGQHO-UHFFFAOYSA-N
XLogP3.37
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 15053505
ethyl 2-[2-[(3,4-dichlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 15053496
ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 2444838
ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 16948832
ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
CID 19978748
ethyl 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 10137087
(3-chlorophenyl)methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46604902
ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
CID 138673871
2-methylpropyl 2-oxo-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]acetate
CID 15053516
ethyl (2Z)-2-[2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetate
CID 141174565
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697628
2-[(3-chlorophenyl)carbamoylamino]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 16948825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate (CID 23047576) is ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate is CCOC(=O)C(=O)c1csc(NC(=O)NSc2cccc(Cl)c2)n1.
What is the InChIKey of ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The InChIKey is RSUMYDPFWCGQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4S2/c1-2-22-12(20)11(19)10-7-23-14(16-10)17-13(21)18-24-9-5-3-4-8(15)6-9/h3-7H,2H2,1H3,(H2,16,17,18,21).
What are the key properties of ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate has a molecular weight of 385.85 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate is sourced from PubChem (CID 23047576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).