6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one

C25H25NO4S — CID 135500725

IUPAC6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nc(-c4ccc(OC)cc4)cs3)c(=O)oc2cc1O
InChIInChI=1S/C25H25NO4S/c1-3-4-5-6-7-17-12-18-13-20(25(28)30-23(18)14-22(17)27)24-26-21(15-31-24)16-8-10-19(29-2)11-9-16/h8-15,27H,3-7H2,1-2H3
InChIKeyITTJIOXAJWFXBA-UHFFFAOYSA-N
MW435.55 g/mol
LogP6.42
Rot. Bonds8

About 6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one

6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 135500725) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
PubChem CID135500725
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nc(-c4ccc(OC)cc4)cs3)c(=O)oc2cc1O
InChIInChI=1S/C25H25NO4S/c1-3-4-5-6-7-17-12-18-13-20(25(28)30-23(18)14-22(17)27)24-26-21(15-31-24)16-8-10-19(29-2)11-9-16/h8-15,27H,3-7H2,1-2H3
InChIKeyITTJIOXAJWFXBA-UHFFFAOYSA-N
XLogP6.42
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The IUPAC name of 6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one (CID 135500725) is 6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The canonical SMILES for 6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one is CCCCCCc1cc2cc(-c3nc(-c4ccc(OC)cc4)cs3)c(=O)oc2cc1O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The InChIKey is ITTJIOXAJWFXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-3-4-5-6-7-17-12-18-13-20(25(28)30-23(18)14-22(17)27)24-26-21(15-31-24)16-8-10-19(29-2)11-9-16/h8-15,27H,3-7H2,1-2H3.
What are the key properties of 6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one has a molecular weight of 435.55 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 135500725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).