(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide

C17H20N2O5S3 — CID 94545213

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccco2)SC1=S
InChIInChI=1S/C17H20N2O5S3/c1-10(2)14(15(20)18-11-5-7-27(22,23)9-11)19-16(21)13(26-17(19)25)8-12-4-3-6-24-12/h3-4,6,8,10-11,14H,5,7,9H2,1-2H3,(H,18,20)/b13-8-/t11-,14-/m0/s1
InChIKeyALZLXONBPZZPIW-KGTXMHTLSA-N
MW428.56 g/mol
LogP1.81
Rot. Bonds5

About (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide (PubChem CID 94545213) has the molecular formula C17H20N2O5S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
PubChem CID94545213
Molecular FormulaC17H20N2O5S3
Molecular Weight428.56 g/mol
Exact Mass428.05
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccco2)SC1=S
InChIInChI=1S/C17H20N2O5S3/c1-10(2)14(15(20)18-11-5-7-27(22,23)9-11)19-16(21)13(26-17(19)25)8-12-4-3-6-24-12/h3-4,6,8,10-11,14H,5,7,9H2,1-2H3,(H,18,20)/b13-8-/t11-,14-/m0/s1
InChIKeyALZLXONBPZZPIW-KGTXMHTLSA-N
XLogP1.81
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.81
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

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
CID 92945920
N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4871019
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
(2S)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 7514088
N-benzyl-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631904
N-(1,1-dioxothiolan-3-yl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylbutanamide
CID 4898164
(5Z)-5-(furan-2-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963140
N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4901335
2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 6289793
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid
CID 7656478
3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173115537
2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 43826320

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide (CID 94545213) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide is CC(C)[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccco2)SC1=S.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide?
The InChIKey is ALZLXONBPZZPIW-KGTXMHTLSA-N. The full InChI is InChI=1S/C17H20N2O5S3/c1-10(2)14(15(20)18-11-5-7-27(22,23)9-11)19-16(21)13(26-17(19)25)8-12-4-3-6-24-12/h3-4,6,8,10-11,14H,5,7,9H2,1-2H3,(H,18,20)/b13-8-/t11-,14-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide has a molecular weight of 428.56 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 94545213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).