3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one

C18H19NO3S — CID 15066947

IUPAC3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3csc(C(C)C)n3)cc2oc1=O
InChIInChI=1S/C18H19NO3S/c1-10(2)17-19-13(9-23-17)8-21-14-5-6-15-11(3)12(4)18(20)22-16(15)7-14/h5-7,9-10H,8H2,1-4H3
InChIKeyTZOMHRVMPVCUTI-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.57
Rot. Bonds4

About 3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one

3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one (PubChem CID 15066947) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one
PubChem CID15066947
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3csc(C(C)C)n3)cc2oc1=O
InChIInChI=1S/C18H19NO3S/c1-10(2)17-19-13(9-23-17)8-21-14-5-6-15-11(3)12(4)18(20)22-16(15)7-14/h5-7,9-10H,8H2,1-4H3
InChIKeyTZOMHRVMPVCUTI-UHFFFAOYSA-N
XLogP4.57
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one (CID 15066947) is 3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one is Cc1c(C)c2ccc(OCc3csc(C(C)C)n3)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one?
The InChIKey is TZOMHRVMPVCUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-10(2)17-19-13(9-23-17)8-21-14-5-6-15-11(3)12(4)18(20)22-16(15)7-14/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one?
3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one has a molecular weight of 329.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one is sourced from PubChem (CID 15066947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).