[4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate

C29H22N2O4S2 — CID 12856386

IUPAC[4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate
SMILESCC(=O)Oc1sc(-c2ccccc2)nc1C(c1ccccc1)c1nc(-c2ccccc2)sc1OC(C)=O
InChIInChI=1S/C29H22N2O4S2/c1-18(32)34-28-24(30-26(36-28)21-14-8-4-9-15-21)23(20-12-6-3-7-13-20)25-29(35-19(2)33)37-27(31-25)22-16-10-5-11-17-22/h3-17,23H,1-2H3
InChIKeyMDHIQIKREGKMKV-UHFFFAOYSA-N
MW526.64 g/mol
LogP6.96
Rot. Bonds7

About [4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate

[4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate (PubChem CID 12856386) has the molecular formula C29H22N2O4S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is [4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate
PubChem CID12856386
Molecular FormulaC29H22N2O4S2
Molecular Weight526.64 g/mol
Exact Mass526.10
IUPAC Name[4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate
SMILESCC(=O)Oc1sc(-c2ccccc2)nc1C(c1ccccc1)c1nc(-c2ccccc2)sc1OC(C)=O
InChIInChI=1S/C29H22N2O4S2/c1-18(32)34-28-24(30-26(36-28)21-14-8-4-9-15-21)23(20-12-6-3-7-13-20)25-29(35-19(2)33)37-27(31-25)22-16-10-5-11-17-22/h3-17,23H,1-2H3
InChIKeyMDHIQIKREGKMKV-UHFFFAOYSA-N
XLogP6.96
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate?
The IUPAC name of [4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate (CID 12856386) is [4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate.
What is the SMILES notation for [4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate?
The canonical SMILES for [4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate is CC(=O)Oc1sc(-c2ccccc2)nc1C(c1ccccc1)c1nc(-c2ccccc2)sc1OC(C)=O.
What is the InChIKey of [4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate?
The InChIKey is MDHIQIKREGKMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4S2/c1-18(32)34-28-24(30-26(36-28)21-14-8-4-9-15-21)23(20-12-6-3-7-13-20)25-29(35-19(2)33)37-27(31-25)22-16-10-5-11-17-22/h3-17,23H,1-2H3.
What are the key properties of [4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate?
[4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate has a molecular weight of 526.64 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-acetyloxy-2-phenyl-1,3-thiazol-4-yl)-phenylmethyl]-2-phenyl-1,3-thiazol-5-yl] acetate is sourced from PubChem (CID 12856386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).