(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one

C19H13N3O4S2 — CID 2384628

IUPAC(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)CS/C1=C\c1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N3O4S2/c23-15(12-5-7-13(8-6-12)22(25)26)10-21-18(24)11-27-19(21)9-17-20-14-3-1-2-4-16(14)28-17/h1-9H,10-11H2/b19-9-
InChIKeyGYJLVEXRJPLIFC-OCKHKDLRSA-N
MW411.46 g/mol
LogP3.96
Rot. Bonds5

About (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one

(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one (PubChem CID 2384628) has the molecular formula C19H13N3O4S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
PubChem CID2384628
Molecular FormulaC19H13N3O4S2
Molecular Weight411.46 g/mol
Exact Mass411.03
IUPAC Name(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)CS/C1=C\c1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N3O4S2/c23-15(12-5-7-13(8-6-12)22(25)26)10-21-18(24)11-27-19(21)9-17-20-14-3-1-2-4-16(14)28-17/h1-9H,10-11H2/b19-9-
InChIKeyGYJLVEXRJPLIFC-OCKHKDLRSA-N
XLogP3.96
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 2363318
2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 2345359
2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one
CID 153275100
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 110830164
2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone
CID 159116442
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478
2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium
CID 7577344
3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79178979
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide
CID 7733341
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
CID 13082335

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one (CID 2384628) is (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one is O=C(CN1C(=O)CS/C1=C\c1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one?
The InChIKey is GYJLVEXRJPLIFC-OCKHKDLRSA-N. The full InChI is InChI=1S/C19H13N3O4S2/c23-15(12-5-7-13(8-6-12)22(25)26)10-21-18(24)11-27-19(21)9-17-20-14-3-1-2-4-16(14)28-17/h1-9H,10-11H2/b19-9-.
What are the key properties of (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one?
(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one has a molecular weight of 411.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2384628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).