6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol

C28H32N2OS — CID 71089292

IUPAC6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(C2C=CC=CC2O)cs1
InChIInChI=1S/C28H32N2OS/c1-18(2)21-14-10-15-22(19(3)4)27(21)30-26(20-11-6-5-7-12-20)28-29-24(17-32-28)23-13-8-9-16-25(23)31/h5-19,23,25-26,30-31H,1-4H3
InChIKeyZDKDESOAFDJFQI-UHFFFAOYSA-N
MW444.64 g/mol
LogP7.16
Rot. Bonds7

About 6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol

6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol (PubChem CID 71089292) has the molecular formula C28H32N2OS and a molecular weight of 444.64 g/mol. Its IUPAC name is 6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol
PubChem CID71089292
Molecular FormulaC28H32N2OS
Molecular Weight444.64 g/mol
Exact Mass444.22
IUPAC Name6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(C2C=CC=CC2O)cs1
InChIInChI=1S/C28H32N2OS/c1-18(2)21-14-10-15-22(19(3)4)27(21)30-26(20-11-6-5-7-12-20)28-29-24(17-32-28)23-13-8-9-16-25(23)31/h5-19,23,25-26,30-31H,1-4H3
InChIKeyZDKDESOAFDJFQI-UHFFFAOYSA-N
XLogP7.16
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol (CID 71089292) is 6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol is CC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(C2C=CC=CC2O)cs1.
What is the InChIKey of 6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol?
The InChIKey is ZDKDESOAFDJFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2OS/c1-18(2)21-14-10-15-22(19(3)4)27(21)30-26(20-11-6-5-7-12-20)28-29-24(17-32-28)23-13-8-9-16-25(23)31/h5-19,23,25-26,30-31H,1-4H3.
What are the key properties of 6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol?
6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol has a molecular weight of 444.64 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 71089292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).