3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole

C26H27NOS — CID 67560705

IUPAC3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole
SMILESCCC(c1cc(C(c2ccccc2)c2ccccc2)ns1)C1(OC)C=CC=CC1
InChIInChI=1S/C26H27NOS/c1-3-22(26(28-2)17-11-6-12-18-26)24-19-23(27-29-24)25(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-17,19,22,25H,3,18H2,1-2H3
InChIKeyIADVMUVNGJOHPE-UHFFFAOYSA-N
MW401.58 g/mol
LogP6.72
Rot. Bonds7

About 3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole

3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole (PubChem CID 67560705) has the molecular formula C26H27NOS and a molecular weight of 401.58 g/mol. Its IUPAC name is 3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole.

Molecular Properties

Compound Name3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole
PubChem CID67560705
Molecular FormulaC26H27NOS
Molecular Weight401.58 g/mol
Exact Mass401.18
IUPAC Name3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole
SMILESCCC(c1cc(C(c2ccccc2)c2ccccc2)ns1)C1(OC)C=CC=CC1
InChIInChI=1S/C26H27NOS/c1-3-22(26(28-2)17-11-6-12-18-26)24-19-23(27-29-24)25(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-17,19,22,25H,3,18H2,1-2H3
InChIKeyIADVMUVNGJOHPE-UHFFFAOYSA-N
XLogP6.72
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole?
The IUPAC name of 3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole (CID 67560705) is 3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole.
What is the SMILES notation for 3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole?
The canonical SMILES for 3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole is CCC(c1cc(C(c2ccccc2)c2ccccc2)ns1)C1(OC)C=CC=CC1.
What is the InChIKey of 3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole?
The InChIKey is IADVMUVNGJOHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NOS/c1-3-22(26(28-2)17-11-6-12-18-26)24-19-23(27-29-24)25(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-17,19,22,25H,3,18H2,1-2H3.
What are the key properties of 3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole?
3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole has a molecular weight of 401.58 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-5-[1-(1-methoxycyclohexa-2,4-dien-1-yl)propyl]-1,2-thiazole is sourced from PubChem (CID 67560705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).