N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

C15H15N3O2S4 — CID 2886210

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)NC1=NCCS1
InChIInChI=1S/C15H15N3O2S4/c19-12(17-14-16-5-8-23-14)4-1-6-18-13(20)11(24-15(18)21)9-10-3-2-7-22-10/h2-3,7,9H,1,4-6,8H2,(H,16,17,19)
InChIKeyMPJLTJBHMPGCOR-UHFFFAOYSA-N
MW397.57 g/mol
LogP2.95
Rot. Bonds5

About N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (PubChem CID 2886210) has the molecular formula C15H15N3O2S4 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
PubChem CID2886210
Molecular FormulaC15H15N3O2S4
Molecular Weight397.57 g/mol
Exact Mass397.00
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)NC1=NCCS1
InChIInChI=1S/C15H15N3O2S4/c19-12(17-14-16-5-8-23-14)4-1-6-18-13(20)11(24-15(18)21)9-10-3-2-7-22-10/h2-3,7,9H,1,4-6,8H2,(H,16,17,19)
InChIKeyMPJLTJBHMPGCOR-UHFFFAOYSA-N
XLogP2.95
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (CID 2886210) is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)NC1=NCCS1.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is MPJLTJBHMPGCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S4/c19-12(17-14-16-5-8-23-14)4-1-6-18-13(20)11(24-15(18)21)9-10-3-2-7-22-10/h2-3,7,9H,1,4-6,8H2,(H,16,17,19).
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 397.57 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 2886210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).