2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one

C23H16N2O2S — CID 2906505

IUPAC2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
SMILESCc1ccccc1Nc1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1
InChIInChI=1S/C23H16N2O2S/c1-14-6-2-5-9-19(14)24-23-25-20(13-28-23)18-12-17-16-8-4-3-7-15(16)10-11-21(17)27-22(18)26/h2-13H,1H3,(H,24,25)
InChIKeyLTDKRQHSQYYZPN-UHFFFAOYSA-N
MW384.46 g/mol
LogP6.12
Rot. Bonds3

About 2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one

2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one (PubChem CID 2906505) has the molecular formula C23H16N2O2S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
PubChem CID2906505
Molecular FormulaC23H16N2O2S
Molecular Weight384.46 g/mol
Exact Mass384.09
IUPAC Name2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
SMILESCc1ccccc1Nc1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1
InChIInChI=1S/C23H16N2O2S/c1-14-6-2-5-9-19(14)24-23-25-20(13-28-23)18-12-17-16-8-4-3-7-15(16)10-11-21(17)27-22(18)26/h2-13H,1H3,(H,24,25)
InChIKeyLTDKRQHSQYYZPN-UHFFFAOYSA-N
XLogP6.12
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one (CID 2906505) is 2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one is Cc1ccccc1Nc1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1.
What is the InChIKey of 2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The InChIKey is LTDKRQHSQYYZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2S/c1-14-6-2-5-9-19(14)24-23-25-20(13-28-23)18-12-17-16-8-4-3-7-15(16)10-11-21(17)27-22(18)26/h2-13H,1H3,(H,24,25).
What are the key properties of 2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one has a molecular weight of 384.46 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 2906505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).