2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid

C21H21FN2O4S2 — CID 68920128

IUPAC2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid
SMILESCOC(OC)c1cccc(Sc2sc(CCNC(=O)O)nc2-c2ccccc2F)c1
InChIInChI=1S/C21H21FN2O4S2/c1-27-19(28-2)13-6-5-7-14(12-13)29-20-18(15-8-3-4-9-16(15)22)24-17(30-20)10-11-23-21(25)26/h3-9,12,19,23H,10-11H2,1-2H3,(H,25,26)
InChIKeyMZMNNLXZDQBJHQ-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.20
Rot. Bonds9

About 2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid

2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid (PubChem CID 68920128) has the molecular formula C21H21FN2O4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid
PubChem CID68920128
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Name2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid
SMILESCOC(OC)c1cccc(Sc2sc(CCNC(=O)O)nc2-c2ccccc2F)c1
InChIInChI=1S/C21H21FN2O4S2/c1-27-19(28-2)13-6-5-7-14(12-13)29-20-18(15-8-3-4-9-16(15)22)24-17(30-20)10-11-23-21(25)26/h3-9,12,19,23H,10-11H2,1-2H3,(H,25,26)
InChIKeyMZMNNLXZDQBJHQ-UHFFFAOYSA-N
XLogP5.20
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid (CID 68920128) is 2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid is COC(OC)c1cccc(Sc2sc(CCNC(=O)O)nc2-c2ccccc2F)c1.
What is the InChIKey of 2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid?
The InChIKey is MZMNNLXZDQBJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c1-27-19(28-2)13-6-5-7-14(12-13)29-20-18(15-8-3-4-9-16(15)22)24-17(30-20)10-11-23-21(25)26/h3-9,12,19,23H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid?
2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid has a molecular weight of 448.54 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(dimethoxymethyl)phenyl]sulfanyl-4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid is sourced from PubChem (CID 68920128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).