N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide

C16H10N4O2S2 — CID 6037383

IUPACN-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2\SC(=S)N(C=C(C#N)C#N)C2=O)cc1
InChIInChI=1S/C16H10N4O2S2/c1-10(21)19-13-4-2-11(3-5-13)6-14-15(22)20(16(23)24-14)9-12(7-17)8-18/h2-6,9H,1H3,(H,19,21)/b14-6-
InChIKeyRCCCDCPONOAMFR-NSIKDUERSA-N
MW354.42 g/mol
LogP2.78
Rot. Bonds3

About N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide

N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide (PubChem CID 6037383) has the molecular formula C16H10N4O2S2 and a molecular weight of 354.42 g/mol. Its IUPAC name is N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
PubChem CID6037383
Molecular FormulaC16H10N4O2S2
Molecular Weight354.42 g/mol
Exact Mass354.02
IUPAC NameN-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2\SC(=S)N(C=C(C#N)C#N)C2=O)cc1
InChIInChI=1S/C16H10N4O2S2/c1-10(21)19-13-4-2-11(3-5-13)6-14-15(22)20(16(23)24-14)9-12(7-17)8-18/h2-6,9H,1H3,(H,19,21)/b14-6-
InChIKeyRCCCDCPONOAMFR-NSIKDUERSA-N
XLogP2.78
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide (CID 6037383) is N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C2\SC(=S)N(C=C(C#N)C#N)C2=O)cc1.
What is the InChIKey of N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The InChIKey is RCCCDCPONOAMFR-NSIKDUERSA-N. The full InChI is InChI=1S/C16H10N4O2S2/c1-10(21)19-13-4-2-11(3-5-13)6-14-15(22)20(16(23)24-14)9-12(7-17)8-18/h2-6,9H,1H3,(H,19,21)/b14-6-.
What are the key properties of N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide has a molecular weight of 354.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[3-(2,2-dicyanoethenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 6037383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).