N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide

C23H18ClIN2O3S — CID 68760048

IUPACN-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide
SMILESCC(=O)NC(C)(I)c1ccc2cc(Oc3ccc(Oc4nccs4)cc3Cl)ccc2c1
InChIInChI=1S/C23H18ClIN2O3S/c1-14(28)27-23(2,25)17-5-3-16-12-18(6-4-15(16)11-17)29-21-8-7-19(13-20(21)24)30-22-26-9-10-31-22/h3-13H,1-2H3,(H,27,28)
InChIKeyUNMGQBLWBSNCBR-UHFFFAOYSA-N
MW564.83 g/mol
LogP7.28
Rot. Bonds6

About N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide

N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide (PubChem CID 68760048) has the molecular formula C23H18ClIN2O3S and a molecular weight of 564.83 g/mol. Its IUPAC name is N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide.

Molecular Properties

Compound NameN-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide
PubChem CID68760048
Molecular FormulaC23H18ClIN2O3S
Molecular Weight564.83 g/mol
Exact Mass563.98
IUPAC NameN-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide
SMILESCC(=O)NC(C)(I)c1ccc2cc(Oc3ccc(Oc4nccs4)cc3Cl)ccc2c1
InChIInChI=1S/C23H18ClIN2O3S/c1-14(28)27-23(2,25)17-5-3-16-12-18(6-4-15(16)11-17)29-21-8-7-19(13-20(21)24)30-22-26-9-10-31-22/h3-13H,1-2H3,(H,27,28)
InChIKeyUNMGQBLWBSNCBR-UHFFFAOYSA-N
XLogP7.28
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.83
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide?
The IUPAC name of N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide (CID 68760048) is N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide.
What is the SMILES notation for N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide?
The canonical SMILES for N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide is CC(=O)NC(C)(I)c1ccc2cc(Oc3ccc(Oc4nccs4)cc3Cl)ccc2c1.
What is the InChIKey of N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide?
The InChIKey is UNMGQBLWBSNCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClIN2O3S/c1-14(28)27-23(2,25)17-5-3-16-12-18(6-4-15(16)11-17)29-21-8-7-19(13-20(21)24)30-22-26-9-10-31-22/h3-13H,1-2H3,(H,27,28).
What are the key properties of N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide?
N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide has a molecular weight of 564.83 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[2-chloro-4-(1,3-thiazol-2-yloxy)phenoxy]naphthalen-2-yl]-1-iodoethyl]acetamide is sourced from PubChem (CID 68760048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).