methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate

C14H12ClFN2O3S — CID 133295787

IUPACmethyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCOc3ccc(F)cc32)nc1Cl
InChIInChI=1S/C14H12ClFN2O3S/c1-20-13(19)11-12(15)18-14(22-11)17-9-4-5-21-10-3-2-7(16)6-8(9)10/h2-3,6,9H,4-5H2,1H3,(H,17,18)
InChIKeyFWOOHVJPYJYRGP-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.66
Rot. Bonds3

About methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 133295787) has the molecular formula C14H12ClFN2O3S and a molecular weight of 342.78 g/mol. Its IUPAC name is methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate
PubChem CID133295787
Molecular FormulaC14H12ClFN2O3S
Molecular Weight342.78 g/mol
Exact Mass342.02
IUPAC Namemethyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCOc3ccc(F)cc32)nc1Cl
InChIInChI=1S/C14H12ClFN2O3S/c1-20-13(19)11-12(15)18-14(22-11)17-9-4-5-21-10-3-2-7(16)6-8(9)10/h2-3,6,9H,4-5H2,1H3,(H,17,18)
InChIKeyFWOOHVJPYJYRGP-UHFFFAOYSA-N
XLogP3.66
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate (CID 133295787) is methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC2CCOc3ccc(F)cc32)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is FWOOHVJPYJYRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3S/c1-20-13(19)11-12(15)18-14(22-11)17-9-4-5-21-10-3-2-7(16)6-8(9)10/h2-3,6,9H,4-5H2,1H3,(H,17,18).
What are the key properties of methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133295787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).