[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

C23H16ClNO5S — CID 126083256

IUPAC[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccccc3)cc2Cl)cc1
InChIInChI=1S/C23H16ClNO5S/c1-15-7-10-18(11-8-15)31(27,28)30-21-12-9-16(14-20(21)24)13-19-22(25-29-23(19)26)17-5-3-2-4-6-17/h2-14H,1H3/b19-13-
InChIKeyBTAHLMWYCUSJOP-UYRXBGFRSA-N
MW453.90 g/mol
LogP4.76
Rot. Bonds5

About [2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126083256) has the molecular formula C23H16ClNO5S and a molecular weight of 453.90 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126083256
Molecular FormulaC23H16ClNO5S
Molecular Weight453.90 g/mol
Exact Mass453.04
IUPAC Name[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccccc3)cc2Cl)cc1
InChIInChI=1S/C23H16ClNO5S/c1-15-7-10-18(11-8-15)31(27,28)30-21-12-9-16(14-20(21)24)13-19-22(25-29-23(19)26)17-5-3-2-4-6-17/h2-14H,1H3/b19-13-
InChIKeyBTAHLMWYCUSJOP-UYRXBGFRSA-N
XLogP4.76
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 139254271
[4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 139254274
(4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085190
[4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 126090044
(2-chloro-4-formylphenyl) 4-methylbenzenesulfonate
CID 4770033
(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126092141
[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 126093107
[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126078277
4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one
CID 576693
[2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126081118
(4Z)-3-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,2-oxazol-5-one
CID 13199479
[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126083463

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 126083256) is [2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccccc3)cc2Cl)cc1.
What is the InChIKey of [2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is BTAHLMWYCUSJOP-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H16ClNO5S/c1-15-7-10-18(11-8-15)31(27,28)30-21-12-9-16(14-20(21)24)13-19-22(25-29-23(19)26)17-5-3-2-4-6-17/h2-14H,1H3/b19-13-.
What are the key properties of [2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 453.90 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126083256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).