ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate

C16H13F4N3O4S2 — CID 17103897

IUPACethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)nc1C
InChIInChI=1S/C16H13F4N3O4S2/c1-4-27-14(25)12-5(2)21-16(29-12)23-15(28)22-13(24)6-7(17)9(19)11(26-3)10(20)8(6)18/h4H2,1-3H3,(H2,21,22,23,24,28)
InChIKeyVQZRQAOWIREXIN-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.32
Rot. Bonds5

About ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate (PubChem CID 17103897) has the molecular formula C16H13F4N3O4S2 and a molecular weight of 451.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
PubChem CID17103897
Molecular FormulaC16H13F4N3O4S2
Molecular Weight451.42 g/mol
Exact Mass451.03
IUPAC Nameethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)nc1C
InChIInChI=1S/C16H13F4N3O4S2/c1-4-27-14(25)12-5(2)21-16(29-12)23-15(28)22-13(24)6-7(17)9(19)11(26-3)10(20)8(6)18/h4H2,1-3H3,(H2,21,22,23,24,28)
InChIKeyVQZRQAOWIREXIN-UHFFFAOYSA-N
XLogP3.32
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2282070
4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 17114296
ethyl 2-[(4-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2281451
ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21211537
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-(hydrazinecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 86635202
methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 17100024
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 2-(cyclohexanecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 868821
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1366564
ethyl 4-methyl-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 16879786
ethyl 2-[(3-amino-2-methylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974660

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate (CID 17103897) is ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is VQZRQAOWIREXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O4S2/c1-4-27-14(25)12-5(2)21-16(29-12)23-15(28)22-13(24)6-7(17)9(19)11(26-3)10(20)8(6)18/h4H2,1-3H3,(H2,21,22,23,24,28).
What are the key properties of ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 451.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17103897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).