methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate

C17H20N4O5S2 — CID 54533135

IUPACmethyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nsc(NC(=O)NCCCO)c2C(N)=O)cc1
InChIInChI=1S/C17H20N4O5S2/c1-26-16(24)11-5-3-10(4-6-11)9-27-15-12(13(18)23)14(28-21-15)20-17(25)19-7-2-8-22/h3-6,22H,2,7-9H2,1H3,(H2,18,23)(H2,19,20,25)
InChIKeyYXXRRBQUMKZVJT-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.82
Rot. Bonds9

About methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 54533135) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate
PubChem CID54533135
Molecular FormulaC17H20N4O5S2
Molecular Weight424.50 g/mol
Exact Mass424.09
IUPAC Namemethyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nsc(NC(=O)NCCCO)c2C(N)=O)cc1
InChIInChI=1S/C17H20N4O5S2/c1-26-16(24)11-5-3-10(4-6-11)9-27-15-12(13(18)23)14(28-21-15)20-17(25)19-7-2-8-22/h3-6,22H,2,7-9H2,1H3,(H2,18,23)(H2,19,20,25)
InChIKeyYXXRRBQUMKZVJT-UHFFFAOYSA-N
XLogP1.82
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate (CID 54533135) is methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nsc(NC(=O)NCCCO)c2C(N)=O)cc1.
What is the InChIKey of methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is YXXRRBQUMKZVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c1-26-16(24)11-5-3-10(4-6-11)9-27-15-12(13(18)23)14(28-21-15)20-17(25)19-7-2-8-22/h3-6,22H,2,7-9H2,1H3,(H2,18,23)(H2,19,20,25).
What are the key properties of methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 424.50 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-carbamoyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 54533135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).