[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C14H15N3O5S2 — CID 9386054

IUPAC[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)NCCN2C(=O)CSC2=S)c1
InChIInChI=1S/C14H15N3O5S2/c1-8(18)9-4-10(16-5-9)13(21)22-6-11(19)15-2-3-17-12(20)7-24-14(17)23/h4-5,16H,2-3,6-7H2,1H3,(H,15,19)
InChIKeyIFEBJCUPVPWKFM-UHFFFAOYSA-N
MW369.42 g/mol
LogP0.35
Rot. Bonds7

About [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386054) has the molecular formula C14H15N3O5S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386054
Molecular FormulaC14H15N3O5S2
Molecular Weight369.42 g/mol
Exact Mass369.05
IUPAC Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)NCCN2C(=O)CSC2=S)c1
InChIInChI=1S/C14H15N3O5S2/c1-8(18)9-4-10(16-5-9)13(21)22-6-11(19)15-2-3-17-12(20)7-24-14(17)23/h4-5,16H,2-3,6-7H2,1H3,(H,15,19)
InChIKeyIFEBJCUPVPWKFM-UHFFFAOYSA-N
XLogP0.35
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-methylbenzoate
CID 2625083
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-hydroxybenzoate
CID 2624987
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate
CID 7260755
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-propan-2-yloxybenzoate
CID 2625173
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511508
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate
CID 2625595
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792408
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(2-methylphenoxy)acetate
CID 8704927
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779688
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616299
[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385631
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7775542

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386054) is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)NCCN2C(=O)CSC2=S)c1.
What is the InChIKey of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is IFEBJCUPVPWKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S2/c1-8(18)9-4-10(16-5-9)13(21)22-6-11(19)15-2-3-17-12(20)7-24-14(17)23/h4-5,16H,2-3,6-7H2,1H3,(H,15,19).
What are the key properties of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).