methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

C14H12FN3O3S2 — CID 1336265

IUPACmethyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2F)nc1C
InChIInChI=1S/C14H12FN3O3S2/c1-7-10(12(20)21-2)23-14(16-7)18-13(22)17-11(19)8-5-3-4-6-9(8)15/h3-6H,1-2H3,(H2,16,17,18,19,22)
InChIKeyFLEXWLOYXRDOGU-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 1336265) has the molecular formula C14H12FN3O3S2 and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID1336265
Molecular FormulaC14H12FN3O3S2
Molecular Weight353.40 g/mol
Exact Mass353.03
IUPAC Namemethyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2F)nc1C
InChIInChI=1S/C14H12FN3O3S2/c1-7-10(12(20)21-2)23-14(16-7)18-13(22)17-11(19)8-5-3-4-6-9(8)15/h3-6H,1-2H3,(H2,16,17,18,19,22)
InChIKeyFLEXWLOYXRDOGU-UHFFFAOYSA-N
XLogP2.50
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 1336265) is methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2F)nc1C.
What is the InChIKey of methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FLEXWLOYXRDOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3S2/c1-7-10(12(20)21-2)23-14(16-7)18-13(22)17-11(19)8-5-3-4-6-9(8)15/h3-6H,1-2H3,(H2,16,17,18,19,22).
What are the key properties of methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1336265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).