[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

C19H16FN3O3S2 — CID 16605302

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cc12
InChIInChI=1S/C19H16FN3O3S2/c1-11-15-7-16(28-18(15)23(2)22-11)19(24)26-8-13-10-27-17(21-13)9-25-14-5-3-12(20)4-6-14/h3-7,10H,8-9H2,1-2H3
InChIKeyZWYMQBXALNFPNV-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.47
Rot. Bonds6

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16605302) has the molecular formula C19H16FN3O3S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16605302
Molecular FormulaC19H16FN3O3S2
Molecular Weight417.49 g/mol
Exact Mass417.06
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cc12
InChIInChI=1S/C19H16FN3O3S2/c1-11-15-7-16(28-18(15)23(2)22-11)19(24)26-8-13-10-27-17(21-13)9-25-14-5-3-12(20)4-6-14/h3-7,10H,8-9H2,1-2H3
InChIKeyZWYMQBXALNFPNV-UHFFFAOYSA-N
XLogP4.47
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 16605302) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(C)c2sc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cc12.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is ZWYMQBXALNFPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S2/c1-11-15-7-16(28-18(15)23(2)22-11)19(24)26-8-13-10-27-17(21-13)9-25-14-5-3-12(20)4-6-14/h3-7,10H,8-9H2,1-2H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16605302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).