(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one

C19H14BrN3O4S — CID 137071774

IUPAC(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2cccc([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C19H14BrN3O4S/c1-2-8-27-16-7-6-13(20)9-12(16)10-17-18(24)22-19(28-17)21-14-4-3-5-15(11-14)23(25)26/h2-7,9-11H,1,8H2,(H,21,22,24)/b17-10-
InChIKeyLDLBGNCBLOBEII-YVLHZVERSA-N
MW460.31 g/mol
LogP4.81
Rot. Bonds6

About (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137071774) has the molecular formula C19H14BrN3O4S and a molecular weight of 460.31 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137071774
Molecular FormulaC19H14BrN3O4S
Molecular Weight460.31 g/mol
Exact Mass458.99
IUPAC Name(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2cccc([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C19H14BrN3O4S/c1-2-8-27-16-7-6-13(20)9-12(16)10-17-18(24)22-19(28-17)21-14-4-3-5-15(11-14)23(25)26/h2-7,9-11H,1,8H2,(H,21,22,24)/b17-10-
InChIKeyLDLBGNCBLOBEII-YVLHZVERSA-N
XLogP4.81
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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Related Compounds

5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid
CID 135921848
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019984
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137118704
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929744
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139116
(5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137063950
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075110
[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137043962
(5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782318
2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522533
[4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063757

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137071774) is (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one is C=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2cccc([N+](=O)[O-])c2)NC1=O.
What is the InChIKey of (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is LDLBGNCBLOBEII-YVLHZVERSA-N. The full InChI is InChI=1S/C19H14BrN3O4S/c1-2-8-27-16-7-6-13(20)9-12(16)10-17-18(24)22-19(28-17)21-14-4-3-5-15(11-14)23(25)26/h2-7,9-11H,1,8H2,(H,21,22,24)/b17-10-.
What are the key properties of (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 460.31 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137071774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).