N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

C16H18N2O4S4 — CID 35583703

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O4S4/c19-14(17-11-5-8-26(21,22)10-11)4-1-6-18-15(20)13(25-16(18)23)9-12-3-2-7-24-12/h2-3,7,9,11H,1,4-6,8,10H2,(H,17,19)/b13-9+/t11-/m1/s1
InChIKeySSMKPQLSFORPGG-VSXLWIIGSA-N
MW430.60 g/mol
LogP2.03
Rot. Bonds6

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

N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (PubChem CID 35583703) has the molecular formula C16H18N2O4S4 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
PubChem CID35583703
Molecular FormulaC16H18N2O4S4
Molecular Weight430.60 g/mol
Exact Mass430.01
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O4S4/c19-14(17-11-5-8-26(21,22)10-11)4-1-6-18-15(20)13(25-16(18)23)9-12-3-2-7-24-12/h2-3,7,9,11H,1,4-6,8,10H2,(H,17,19)/b13-9+/t11-/m1/s1
InChIKeySSMKPQLSFORPGG-VSXLWIIGSA-N
XLogP2.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 52.03
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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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 41062745
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 92946682
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4969887
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 18884184
N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 1370984
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 40986142
4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 1396325
N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 1396316
N-morpholin-4-yl-6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 6131526
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 51664515
N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 5006718

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (CID 35583703) is N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is SSMKPQLSFORPGG-VSXLWIIGSA-N. The full InChI is InChI=1S/C16H18N2O4S4/c19-14(17-11-5-8-26(21,22)10-11)4-1-6-18-15(20)13(25-16(18)23)9-12-3-2-7-24-12/h2-3,7,9,11H,1,4-6,8,10H2,(H,17,19)/b13-9+/t11-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 430.60 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 35583703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).