2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

C17H15N3OS3 — CID 1370249

IUPAC2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
SMILESCc1sc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)c(C#N)c1C
InChIInChI=1S/C17H15N3OS3/c1-8-5-12(6-14-15(21)19-17(22)24-14)10(3)20(8)16-13(7-18)9(2)11(4)23-16/h5-6H,1-4H3,(H,19,21,22)/b14-6-
InChIKeyASJASRUWLZUSCV-NSIKDUERSA-N
MW373.53 g/mol
LogP4.13
Rot. Bonds2

About 2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile (PubChem CID 1370249) has the molecular formula C17H15N3OS3 and a molecular weight of 373.53 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
PubChem CID1370249
Molecular FormulaC17H15N3OS3
Molecular Weight373.53 g/mol
Exact Mass373.04
IUPAC Name2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
SMILESCc1sc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)c(C#N)c1C
InChIInChI=1S/C17H15N3OS3/c1-8-5-12(6-14-15(21)19-17(22)24-14)10(3)20(8)16-13(7-18)9(2)11(4)23-16/h5-6H,1-4H3,(H,19,21,22)/b14-6-
InChIKeyASJASRUWLZUSCV-NSIKDUERSA-N
XLogP4.13
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The IUPAC name of 2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile (CID 1370249) is 2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The canonical SMILES for 2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile is Cc1sc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)c(C#N)c1C.
What is the InChIKey of 2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The InChIKey is ASJASRUWLZUSCV-NSIKDUERSA-N. The full InChI is InChI=1S/C17H15N3OS3/c1-8-5-12(6-14-15(21)19-17(22)24-14)10(3)20(8)16-13(7-18)9(2)11(4)23-16/h5-6H,1-4H3,(H,19,21,22)/b14-6-.
What are the key properties of 2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile has a molecular weight of 373.53 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile is sourced from PubChem (CID 1370249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).