2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C19H15ClN4O5S2 — CID 135827350

IUPAC2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H15ClN4O5S2/c1-29-16-7-11(6-15(18(16)26)24(27)28)8-21-23-17(25)10-31-19-22-14(9-30-19)12-2-4-13(20)5-3-12/h2-9,26H,10H2,1H3,(H,23,25)/b21-8+
InChIKeyLHXNDJKQNXLABD-ODCIPOBUSA-N
MW478.94 g/mol
LogP4.33
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135827350) has the molecular formula C19H15ClN4O5S2 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135827350
Molecular FormulaC19H15ClN4O5S2
Molecular Weight478.94 g/mol
Exact Mass478.02
IUPAC Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H15ClN4O5S2/c1-29-16-7-11(6-15(18(16)26)24(27)28)8-21-23-17(25)10-31-19-22-14(9-30-19)12-2-4-13(20)5-3-12/h2-9,26H,10H2,1H3,(H,23,25)/b21-8+
InChIKeyLHXNDJKQNXLABD-ODCIPOBUSA-N
XLogP4.33
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}

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Related Compounds

N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 19194601
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 19194657
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194436
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194399
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 19194510
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
CID 19194553
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194286
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827343
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136754590
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590226
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 135544833
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827347

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135827350) is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is LHXNDJKQNXLABD-ODCIPOBUSA-N. The full InChI is InChI=1S/C19H15ClN4O5S2/c1-29-16-7-11(6-15(18(16)26)24(27)28)8-21-23-17(25)10-31-19-22-14(9-30-19)12-2-4-13(20)5-3-12/h2-9,26H,10H2,1H3,(H,23,25)/b21-8+.
What are the key properties of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 478.94 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135827350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).