(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C17H12ClN3O4S — CID 137022115

IUPAC(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2cc(O)ccc2[N+](=O)[O-])S1
InChIInChI=1S/C17H12ClN3O4S/c1-9-12(18)3-2-4-13(9)19-17-20-16(23)15(26-17)8-10-7-11(22)5-6-14(10)21(24)25/h2-8,22H,1H3,(H,19,20,23)/b15-8+
InChIKeyRLFHTAAUEMCPQH-OVCLIPMQSA-N
MW389.82 g/mol
LogP4.15
Rot. Bonds3

About (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137022115) has the molecular formula C17H12ClN3O4S and a molecular weight of 389.82 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137022115
Molecular FormulaC17H12ClN3O4S
Molecular Weight389.82 g/mol
Exact Mass389.02
IUPAC Name(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2cc(O)ccc2[N+](=O)[O-])S1
InChIInChI=1S/C17H12ClN3O4S/c1-9-12(18)3-2-4-13(9)19-17-20-16(23)15(26-17)8-10-7-11(22)5-6-14(10)21(24)25/h2-8,22H,1H3,(H,19,20,23)/b15-8+
InChIKeyRLFHTAAUEMCPQH-OVCLIPMQSA-N
XLogP4.15
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064731
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064817
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137077412
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063552
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137129140
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137059505
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137022181
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135781845
(5Z)-2-(2-chlorophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171983322
2-(2,3-dimethylphenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135491592
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438909

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137022115) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2cc(O)ccc2[N+](=O)[O-])S1.
What is the InChIKey of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is RLFHTAAUEMCPQH-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H12ClN3O4S/c1-9-12(18)3-2-4-13(9)19-17-20-16(23)15(26-17)8-10-7-11(22)5-6-14(10)21(24)25/h2-8,22H,1H3,(H,19,20,23)/b15-8+.
What are the key properties of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 389.82 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137022115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).