(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate

C20H15NO4S — CID 7954620

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)s1
InChIInChI=1S/C20H15NO4S/c1-11-19(26-12(2)21-11)20(23)24-10-14-9-17(22)25-16-8-7-13-5-3-4-6-15(13)18(14)16/h3-9H,10H2,1-2H3
InChIKeyDGPDAOLXHJOVAC-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.38
Rot. Bonds3

About (3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate

(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 7954620) has the molecular formula C20H15NO4S and a molecular weight of 365.41 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID7954620
Molecular FormulaC20H15NO4S
Molecular Weight365.41 g/mol
Exact Mass365.07
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)s1
InChIInChI=1S/C20H15NO4S/c1-11-19(26-12(2)21-11)20(23)24-10-14-9-17(22)25-16-8-7-13-5-3-4-6-15(13)18(14)16/h3-9H,10H2,1-2H3
InChIKeyDGPDAOLXHJOVAC-UHFFFAOYSA-N
XLogP4.38
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380997
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3918011
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2421046
(3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3648430
(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
CID 2550404
(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
CID 7722908
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 7954620) is (3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)s1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is DGPDAOLXHJOVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S/c1-11-19(26-12(2)21-11)20(23)24-10-14-9-17(22)25-16-8-7-13-5-3-4-6-15(13)18(14)16/h3-9H,10H2,1-2H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7954620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).