6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol

C24H27NO2S — CID 155575201

IUPAC6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol
SMILESCCCCCc1cc2c(c(O)c1-c1cncs1)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C24H27NO2S/c1-5-6-7-8-16-12-19-22(23(26)21(16)20-13-25-14-28-20)17-11-15(2)9-10-18(17)24(3,4)27-19/h9-14,26H,5-8H2,1-4H3
InChIKeySNNOURWKNHWVMQ-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.85
Rot. Bonds5

About 6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol

6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol (PubChem CID 155575201) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol.

Molecular Properties

Compound Name6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol
PubChem CID155575201
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol
SMILESCCCCCc1cc2c(c(O)c1-c1cncs1)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C24H27NO2S/c1-5-6-7-8-16-12-19-22(23(26)21(16)20-13-25-14-28-20)17-11-15(2)9-10-18(17)24(3,4)27-19/h9-14,26H,5-8H2,1-4H3
InChIKeySNNOURWKNHWVMQ-UHFFFAOYSA-N
XLogP6.85
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol?
The IUPAC name of 6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol (CID 155575201) is 6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol.
What is the SMILES notation for 6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol?
The canonical SMILES for 6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol is CCCCCc1cc2c(c(O)c1-c1cncs1)-c1cc(C)ccc1C(C)(C)O2.
What is the InChIKey of 6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol?
The InChIKey is SNNOURWKNHWVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-5-6-7-8-16-12-19-22(23(26)21(16)20-13-25-14-28-20)17-11-15(2)9-10-18(17)24(3,4)27-19/h9-14,26H,5-8H2,1-4H3.
What are the key properties of 6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol?
6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol has a molecular weight of 393.55 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol is sourced from PubChem (CID 155575201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).