(4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one

C19H11Cl2N5O4S — CID 2441824

IUPAC(4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one
SMILESCn1cnnc1Sc1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H11Cl2N5O4S/c1-25-9-22-24-19(25)31-16-5-2-10(7-15(16)26(28)29)6-14-18(27)30-17(23-14)12-4-3-11(20)8-13(12)21/h2-9H,1H3/b14-6+
InChIKeyWBCHMGBJKVBMAC-MKMNVTDBSA-N
MW476.30 g/mol
LogP4.53
Rot. Bonds5

About (4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2441824) has the molecular formula C19H11Cl2N5O4S and a molecular weight of 476.30 g/mol. Its IUPAC name is (4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one
PubChem CID2441824
Molecular FormulaC19H11Cl2N5O4S
Molecular Weight476.30 g/mol
Exact Mass474.99
IUPAC Name(4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one
SMILESCn1cnnc1Sc1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H11Cl2N5O4S/c1-25-9-22-24-19(25)31-16-5-2-10(7-15(16)26(28)29)6-14-18(27)30-17(23-14)12-4-3-11(20)8-13(12)21/h2-9H,1H3/b14-6+
InChIKeyWBCHMGBJKVBMAC-MKMNVTDBSA-N
XLogP4.53
TPSA112.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

(4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one
CID 2437094
3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one
CID 3886738
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 4126227
(4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19669990
(4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19670053
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 19669989
(4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19670005
4-[(4-chlorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 704664
N-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 2376203
(4Z)-2-(2,4-dichlorophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669980
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
(4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 2203832

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one (CID 2441824) is (4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one is Cn1cnnc1Sc1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is WBCHMGBJKVBMAC-MKMNVTDBSA-N. The full InChI is InChI=1S/C19H11Cl2N5O4S/c1-25-9-22-24-19(25)31-16-5-2-10(7-15(16)26(28)29)6-14-18(27)30-17(23-14)12-4-3-11(20)8-13(12)21/h2-9H,1H3/b14-6+.
What are the key properties of (4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 476.30 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2441824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).