N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

C16H18N2O4S4 — CID 6533001

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)N(C)C1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C16H18N2O4S4/c1-10(14(19)17(2)11-5-7-26(21,22)9-11)18-15(20)13(25-16(18)23)8-12-4-3-6-24-12/h3-4,6,8,10-11H,5,7,9H2,1-2H3/b13-8-
InChIKeyICQBAQJFAJYLTN-JYRVWZFOSA-N
MW430.60 g/mol
LogP1.98
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6533001) has the molecular formula C16H18N2O4S4 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
PubChem CID6533001
Molecular FormulaC16H18N2O4S4
Molecular Weight430.60 g/mol
Exact Mass430.01
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)N(C)C1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C16H18N2O4S4/c1-10(14(19)17(2)11-5-7-26(21,22)9-11)18-15(20)13(25-16(18)23)8-12-4-3-6-24-12/h3-4,6,8,10-11H,5,7,9H2,1-2H3/b13-8-
InChIKeyICQBAQJFAJYLTN-JYRVWZFOSA-N
XLogP1.98
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 51.98
H-Bond Donors ≤ 50
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-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (CID 6533001) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is CC(C(=O)N(C)C1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is ICQBAQJFAJYLTN-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H18N2O4S4/c1-10(14(19)17(2)11-5-7-26(21,22)9-11)18-15(20)13(25-16(18)23)8-12-4-3-6-24-12/h3-4,6,8,10-11H,5,7,9H2,1-2H3/b13-8-.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 430.60 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6533001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).