3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one

C23H14N2O3S — CID 135716195

IUPAC3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=C/c2c(O)ccc3ccccc23)n1
InChIInChI=1S/C23H14N2O3S/c26-20-10-9-14-5-1-3-7-16(14)18(20)12-24-23-25-19(13-29-23)17-11-15-6-2-4-8-21(15)28-22(17)27/h1-13,26H/b24-12+
InChIKeyYWULYBMREASACQ-WYMPLXKRSA-N
MW398.44 g/mol
LogP5.53
Rot. Bonds3

About 3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 135716195) has the molecular formula C23H14N2O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID135716195
Molecular FormulaC23H14N2O3S
Molecular Weight398.44 g/mol
Exact Mass398.07
IUPAC Name3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=C/c2c(O)ccc3ccccc23)n1
InChIInChI=1S/C23H14N2O3S/c26-20-10-9-14-5-1-3-7-16(14)18(20)12-24-23-25-19(13-29-23)17-11-15-6-2-4-8-21(15)28-22(17)27/h1-13,26H/b24-12+
InChIKeyYWULYBMREASACQ-WYMPLXKRSA-N
XLogP5.53
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one (CID 135716195) is 3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(/N=C/c2c(O)ccc3ccccc23)n1.
What is the InChIKey of 3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is YWULYBMREASACQ-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H14N2O3S/c26-20-10-9-14-5-1-3-7-16(14)18(20)12-24-23-25-19(13-29-23)17-11-15-6-2-4-8-21(15)28-22(17)27/h1-13,26H/b24-12+.
What are the key properties of 3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 398.44 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 135716195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).