[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

C13H12N4O4S2 — CID 162668932

IUPAC[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESNC(=S)N/N=C/c1ccc(OC(=O)CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C13H12N4O4S2/c14-12(22)17-15-6-7-1-3-8(4-2-7)21-10(18)5-9-11(19)16-13(20)23-9/h1-4,6,9H,5H2,(H3,14,17,22)(H,16,19,20)/b15-6+
InChIKeyCFCNIFGFZNIWDC-GIDUJCDVSA-N
MW352.40 g/mol
LogP0.50
Rot. Bonds5

About [4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (PubChem CID 162668932) has the molecular formula C13H12N4O4S2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.

Molecular Properties

Compound Name[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
PubChem CID162668932
Molecular FormulaC13H12N4O4S2
Molecular Weight352.40 g/mol
Exact Mass352.03
IUPAC Name[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESNC(=S)N/N=C/c1ccc(OC(=O)CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C13H12N4O4S2/c14-12(22)17-15-6-7-1-3-8(4-2-7)21-10(18)5-9-11(19)16-13(20)23-9/h1-4,6,9H,5H2,(H3,14,17,22)(H,16,19,20)/b15-6+
InChIKeyCFCNIFGFZNIWDC-GIDUJCDVSA-N
XLogP0.50
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 162667965
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
CID 168536255
tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate
CID 45108925
[4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 35581307
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 16627412
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914
[4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 7902575

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The IUPAC name of [4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (CID 162668932) is [4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.
What is the SMILES notation for [4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The canonical SMILES for [4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is NC(=S)N/N=C/c1ccc(OC(=O)CC2SC(=O)NC2=O)cc1.
What is the InChIKey of [4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The InChIKey is CFCNIFGFZNIWDC-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H12N4O4S2/c14-12(22)17-15-6-7-1-3-8(4-2-7)21-10(18)5-9-11(19)16-13(20)23-9/h1-4,6,9H,5H2,(H3,14,17,22)(H,16,19,20)/b15-6+.
What are the key properties of [4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate has a molecular weight of 352.40 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is sourced from PubChem (CID 162668932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).