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

C19H14N2O3S — CID 54742498

IUPAC4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one
SMILESCc1cccc(Nc2nc(-c3c(O)c4ccccc4oc3=O)cs2)c1
InChIInChI=1S/C19H14N2O3S/c1-11-5-4-6-12(9-11)20-19-21-14(10-25-19)16-17(22)13-7-2-3-8-15(13)24-18(16)23/h2-10,22H,1H3,(H,20,21)
InChIKeyGJUDUCDHTQRENV-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.67
Rot. Bonds3

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

4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 54742498) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one
PubChem CID54742498
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one
SMILESCc1cccc(Nc2nc(-c3c(O)c4ccccc4oc3=O)cs2)c1
InChIInChI=1S/C19H14N2O3S/c1-11-5-4-6-12(9-11)20-19-21-14(10-25-19)16-17(22)13-7-2-3-8-15(13)24-18(16)23/h2-10,22H,1H3,(H,20,21)
InChIKeyGJUDUCDHTQRENV-UHFFFAOYSA-N
XLogP4.67
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 91937704
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CID 1075903
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one (CID 54742498) is 4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one is Cc1cccc(Nc2nc(-c3c(O)c4ccccc4oc3=O)cs2)c1.
What is the InChIKey of 4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is GJUDUCDHTQRENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-11-5-4-6-12(9-11)20-19-21-14(10-25-19)16-17(22)13-7-2-3-8-15(13)24-18(16)23/h2-10,22H,1H3,(H,20,21).
What are the key properties of 4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one?
4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 350.40 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 54742498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).