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

C17H19N3O6S2 — CID 2896390

IUPACmethyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1C
InChIInChI=1S/C17H19N3O6S2/c1-8-13(15(22)26-5)28-17(18-8)20-16(27)19-14(21)9-6-10(23-2)12(25-4)11(7-9)24-3/h6-7H,1-5H3,(H2,18,19,20,21,27)
InChIKeyASLRHQKVEGAHGN-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.39
Rot. Bonds6

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

methyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate (PubChem CID 2896390) has the molecular formula C17H19N3O6S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
PubChem CID2896390
Molecular FormulaC17H19N3O6S2
Molecular Weight425.49 g/mol
Exact Mass425.07
IUPAC Namemethyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1C
InChIInChI=1S/C17H19N3O6S2/c1-8-13(15(22)26-5)28-17(18-8)20-16(27)19-14(21)9-6-10(23-2)12(25-4)11(7-9)24-3/h6-7H,1-5H3,(H2,18,19,20,21,27)
InChIKeyASLRHQKVEGAHGN-UHFFFAOYSA-N
XLogP2.39
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate (CID 2896390) is methyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1C.
What is the InChIKey of methyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is ASLRHQKVEGAHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S2/c1-8-13(15(22)26-5)28-17(18-8)20-16(27)19-14(21)9-6-10(23-2)12(25-4)11(7-9)24-3/h6-7H,1-5H3,(H2,18,19,20,21,27).
What are the key properties of methyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2896390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).