2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide

C22H16ClFI2N2O2S — CID 126207640

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1cc(I)c(OCc2cccc(F)c2)c(I)c1
InChIInChI=1S/C22H16ClFI2N2O2S/c23-16-4-6-18(7-5-16)31-13-21(29)28-27-11-15-9-19(25)22(20(26)10-15)30-12-14-2-1-3-17(24)8-14/h1-11H,12-13H2,(H,28,29)/b27-11-
InChIKeyMPJPZEZIBGHKHE-BCHBDCPOSA-N
MW680.71 g/mol
LogP6.51
Rot. Bonds8

About 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide (PubChem CID 126207640) has the molecular formula C22H16ClFI2N2O2S and a molecular weight of 680.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
PubChem CID126207640
Molecular FormulaC22H16ClFI2N2O2S
Molecular Weight680.71 g/mol
Exact Mass679.87
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1cc(I)c(OCc2cccc(F)c2)c(I)c1
InChIInChI=1S/C22H16ClFI2N2O2S/c23-16-4-6-18(7-5-16)31-13-21(29)28-27-11-15-9-19(25)22(20(26)10-15)30-12-14-2-1-3-17(24)8-14/h1-11H,12-13H2,(H,28,29)/b27-11-
InChIKeyMPJPZEZIBGHKHE-BCHBDCPOSA-N
XLogP6.51
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.71
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126221063
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 126215637
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-fluorophenyl)methylideneamino]acetamide
CID 9121575
methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126216386
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126261968
N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126250456
1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5222032
N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126348826
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126222799
2-(4-chlorophenyl)-N-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126148819
N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533854
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 6181959

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide (CID 126207640) is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide is O=C(CSc1ccc(Cl)cc1)N/N=C\c1cc(I)c(OCc2cccc(F)c2)c(I)c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide?
The InChIKey is MPJPZEZIBGHKHE-BCHBDCPOSA-N. The full InChI is InChI=1S/C22H16ClFI2N2O2S/c23-16-4-6-18(7-5-16)31-13-21(29)28-27-11-15-9-19(25)22(20(26)10-15)30-12-14-2-1-3-17(24)8-14/h1-11H,12-13H2,(H,28,29)/b27-11-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide has a molecular weight of 680.71 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide is sourced from PubChem (CID 126207640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).