3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H8ClN3O3S2 — CID 44537532

IUPAC3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8ClN3O3S2/c13-9(6-14-15-11(17)7-21-12(15)20)5-8-1-3-10(4-2-8)16(18)19/h1-6H,7H2/b9-5-,14-6?
InChIKeyYTRNRQYDRKBIJX-ORAVNBKCSA-N
MW341.80 g/mol
LogP3.02
Rot. Bonds4

About 3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 44537532) has the molecular formula C12H8ClN3O3S2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID44537532
Molecular FormulaC12H8ClN3O3S2
Molecular Weight341.80 g/mol
Exact Mass340.97
IUPAC Name3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8ClN3O3S2/c13-9(6-14-15-11(17)7-21-12(15)20)5-8-1-3-10(4-2-8)16(18)19/h1-6H,7H2/b9-5-,14-6?
InChIKeyYTRNRQYDRKBIJX-ORAVNBKCSA-N
XLogP3.02
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6898426
3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341056
3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3746334
3-[(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352277
3-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4151668
(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 66488757
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
CID 11299727
3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23883962
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51851921
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120233
2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4075170

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 44537532) is 3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YTRNRQYDRKBIJX-ORAVNBKCSA-N. The full InChI is InChI=1S/C12H8ClN3O3S2/c13-9(6-14-15-11(17)7-21-12(15)20)5-8-1-3-10(4-2-8)16(18)19/h1-6H,7H2/b9-5-,14-6?.
What are the key properties of 3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 341.80 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 44537532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).