(5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H12N2O3S2 — CID 177472769

IUPAC(5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1CC1CC1
InChIInChI=1S/C14H12N2O3S2/c17-13-12(21-14(20)15(13)8-10-1-2-10)7-9-3-5-11(6-4-9)16(18)19/h3-7,10H,1-2,8H2/b12-7-
InChIKeyROXSSYHWHCVVGG-GHXNOFRVSA-N
MW320.39 g/mol
LogP3.21
Rot. Bonds4

About (5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 177472769) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID177472769
Molecular FormulaC14H12N2O3S2
Molecular Weight320.39 g/mol
Exact Mass320.03
IUPAC Name(5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1CC1CC1
InChIInChI=1S/C14H12N2O3S2/c17-13-12(21-14(20)15(13)8-10-1-2-10)7-9-3-5-11(6-4-9)16(18)19/h3-7,10H,1-2,8H2/b12-7-
InChIKeyROXSSYHWHCVVGG-GHXNOFRVSA-N
XLogP3.21
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

(5Z)-3-(2-hydroxyethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409386
3-butyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115064
(5E)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51521123
3-benzyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1375827
(5E)-3-[(4-bromoanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2313114
2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16628979
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3704387
2-[(5Z)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2246920
(5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90272375
3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
CID 2905473
5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4239558

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 177472769) is (5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1CC1CC1.
What is the InChIKey of (5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ROXSSYHWHCVVGG-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c17-13-12(21-14(20)15(13)8-10-1-2-10)7-9-3-5-11(6-4-9)16(18)19/h3-7,10H,1-2,8H2/b12-7-.
What are the key properties of (5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 320.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 177472769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).