1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea

C20H14FN3O3S2 — CID 91937713

IUPAC1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
SMILESCOc1cccc2cc(-c3csc(NC(=S)Nc4cccc(F)c4)n3)c(=O)oc12
InChIInChI=1S/C20H14FN3O3S2/c1-26-16-7-2-4-11-8-14(18(25)27-17(11)16)15-10-29-20(23-15)24-19(28)22-13-6-3-5-12(21)9-13/h2-10H,1H3,(H2,22,23,24,28)
InChIKeyWXWYATYJIKQFHJ-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.87
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea

1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea (PubChem CID 91937713) has the molecular formula C20H14FN3O3S2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
PubChem CID91937713
Molecular FormulaC20H14FN3O3S2
Molecular Weight427.48 g/mol
Exact Mass427.05
IUPAC Name1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
SMILESCOc1cccc2cc(-c3csc(NC(=S)Nc4cccc(F)c4)n3)c(=O)oc12
InChIInChI=1S/C20H14FN3O3S2/c1-26-16-7-2-4-11-8-14(18(25)27-17(11)16)15-10-29-20(23-15)24-19(28)22-13-6-3-5-12(21)9-13/h2-10H,1H3,(H2,22,23,24,28)
InChIKeyWXWYATYJIKQFHJ-UHFFFAOYSA-N
XLogP4.87
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea (CID 91937713) is 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea is COc1cccc2cc(-c3csc(NC(=S)Nc4cccc(F)c4)n3)c(=O)oc12.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The InChIKey is WXWYATYJIKQFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S2/c1-26-16-7-2-4-11-8-14(18(25)27-17(11)16)15-10-29-20(23-15)24-19(28)22-13-6-3-5-12(21)9-13/h2-10H,1H3,(H2,22,23,24,28).
What are the key properties of 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea has a molecular weight of 427.48 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 91937713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).