[(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate

C19H20N5O7S3- — CID 59893269

IUPAC[(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate
SMILESCc1cc(N2C(=O)/C(=C/C=C3/Oc4ccsc4N3CS(=O)(=O)[O-])N(CCOCCO)C2=S)n[nH]1
InChIInChI=1S/C19H21N5O7S3/c1-12-10-15(21-20-12)24-17(26)13(22(19(24)32)5-7-30-8-6-25)2-3-16-23(11-34(27,28)29)18-14(31-16)4-9-33-18/h2-4,9-10,25H,5-8,11H2,1H3,(H,20,21)(H,27,28,29)/p-1/b13-2-,16-3+
InChIKeyZNSLQJRSYYFXBI-IBYVKKCRSA-M
MW526.60 g/mol
LogP0.85
Rot. Bonds9

About [(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate

[(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate (PubChem CID 59893269) has the molecular formula C19H20N5O7S3- and a molecular weight of 526.60 g/mol. Its IUPAC name is [(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate.

Molecular Properties

Compound Name[(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate
PubChem CID59893269
Molecular FormulaC19H20N5O7S3-
Molecular Weight526.60 g/mol
Exact Mass526.05
IUPAC Name[(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate
SMILESCc1cc(N2C(=O)/C(=C/C=C3/Oc4ccsc4N3CS(=O)(=O)[O-])N(CCOCCO)C2=S)n[nH]1
InChIInChI=1S/C19H21N5O7S3/c1-12-10-15(21-20-12)24-17(26)13(22(19(24)32)5-7-30-8-6-25)2-3-16-23(11-34(27,28)29)18-14(31-16)4-9-33-18/h2-4,9-10,25H,5-8,11H2,1H3,(H,20,21)(H,27,28,29)/p-1/b13-2-,16-3+
InChIKeyZNSLQJRSYYFXBI-IBYVKKCRSA-M
XLogP0.85
TPSA151.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate?
The IUPAC name of [(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate (CID 59893269) is [(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate.
What is the SMILES notation for [(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate?
The canonical SMILES for [(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate is Cc1cc(N2C(=O)/C(=C/C=C3/Oc4ccsc4N3CS(=O)(=O)[O-])N(CCOCCO)C2=S)n[nH]1.
What is the InChIKey of [(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate?
The InChIKey is ZNSLQJRSYYFXBI-IBYVKKCRSA-M. The full InChI is InChI=1S/C19H21N5O7S3/c1-12-10-15(21-20-12)24-17(26)13(22(19(24)32)5-7-30-8-6-25)2-3-16-23(11-34(27,28)29)18-14(31-16)4-9-33-18/h2-4,9-10,25H,5-8,11H2,1H3,(H,20,21)(H,27,28,29)/p-1/b13-2-,16-3+.
What are the key properties of [(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate?
[(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate has a molecular weight of 526.60 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2Z)-2-[3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]thieno[2,3-d][1,3]oxazol-3-yl]methanesulfonate is sourced from PubChem (CID 59893269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).