3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one

C23H21NO4S — CID 3430818

IUPAC3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one
SMILESCCCCOc1ccc(-c2csc(-c3cc4cccc(OC)c4oc3=O)n2)cc1
InChIInChI=1S/C23H21NO4S/c1-3-4-12-27-17-10-8-15(9-11-17)19-14-29-22(24-19)18-13-16-6-5-7-20(26-2)21(16)28-23(18)25/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyJBKCCYIYHYDDOI-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.77
Rot. Bonds7

About 3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one

3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one (PubChem CID 3430818) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one
PubChem CID3430818
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one
SMILESCCCCOc1ccc(-c2csc(-c3cc4cccc(OC)c4oc3=O)n2)cc1
InChIInChI=1S/C23H21NO4S/c1-3-4-12-27-17-10-8-15(9-11-17)19-14-29-22(24-19)18-13-16-6-5-7-20(26-2)21(16)28-23(18)25/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyJBKCCYIYHYDDOI-UHFFFAOYSA-N
XLogP5.77
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
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 3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one (CID 3430818) is 3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one is CCCCOc1ccc(-c2csc(-c3cc4cccc(OC)c4oc3=O)n2)cc1.
What is the InChIKey of 3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one?
The InChIKey is JBKCCYIYHYDDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-3-4-12-27-17-10-8-15(9-11-17)19-14-29-22(24-19)18-13-16-6-5-7-20(26-2)21(16)28-23(18)25/h5-11,13-14H,3-4,12H2,1-2H3.
What are the key properties of 3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one?
3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one has a molecular weight of 407.49 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 3430818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).