ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate

C16H17N3O4S — CID 15053505

IUPACethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)Nc2c(C)cccc2C)n1
InChIInChI=1S/C16H17N3O4S/c1-4-23-14(21)13(20)11-8-24-16(17-11)19-15(22)18-12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3,(H2,17,18,19,22)
InChIKeyGOXJAPYRRIAXGU-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.15
Rot. Bonds5

About ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate

ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate (PubChem CID 15053505) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
PubChem CID15053505
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Nameethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)Nc2c(C)cccc2C)n1
InChIInChI=1S/C16H17N3O4S/c1-4-23-14(21)13(20)11-8-24-16(17-11)19-15(22)18-12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3,(H2,17,18,19,22)
InChIKeyGOXJAPYRRIAXGU-UHFFFAOYSA-N
XLogP3.15
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(3,4-dichlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 15053496
ethyl 2-[2-[(3-chlorophenyl)sulfanylcarbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 23047576
ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
CID 19978748
2-methylpropyl 2-oxo-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]acetate
CID 15053516
ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 2444838
ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
CID 138673871
ethyl 4-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697663
2-benzamido-N-(2,6-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 16914979
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]-1,3-thiazole-4-carboxylate
CID 23613697
2-(2-ethyl-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023890
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
N-(2,6-dimethylphenyl)-2-[(6-ethyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 54273764

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate (CID 15053505) is ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate is CCOC(=O)C(=O)c1csc(NC(=O)Nc2c(C)cccc2C)n1.
What is the InChIKey of ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The InChIKey is GOXJAPYRRIAXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-4-23-14(21)13(20)11-8-24-16(17-11)19-15(22)18-12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3,(H2,17,18,19,22).
What are the key properties of ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate has a molecular weight of 347.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate is sourced from PubChem (CID 15053505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).