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

C20H14FN3O4S — CID 91937695

IUPAC1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESCOc1cccc2cc(-c3csc(NC(=O)Nc4ccc(F)cc4)n3)c(=O)oc12
InChIInChI=1S/C20H14FN3O4S/c1-27-16-4-2-3-11-9-14(18(25)28-17(11)16)15-10-29-20(23-15)24-19(26)22-13-7-5-12(21)6-8-13/h2-10H,1H3,(H2,22,23,24,26)
InChIKeyYQKUXABRAMWHKM-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.71
Rot. Bonds4

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

1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (PubChem CID 91937695) has the molecular formula C20H14FN3O4S and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
PubChem CID91937695
Molecular FormulaC20H14FN3O4S
Molecular Weight411.41 g/mol
Exact Mass411.07
IUPAC Name1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESCOc1cccc2cc(-c3csc(NC(=O)Nc4ccc(F)cc4)n3)c(=O)oc12
InChIInChI=1S/C20H14FN3O4S/c1-27-16-4-2-3-11-9-14(18(25)28-17(11)16)15-10-29-20(23-15)24-19(26)22-13-7-5-12(21)6-8-13/h2-10H,1H3,(H2,22,23,24,26)
InChIKeyYQKUXABRAMWHKM-UHFFFAOYSA-N
XLogP4.71
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (CID 91937695) is 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is COc1cccc2cc(-c3csc(NC(=O)Nc4ccc(F)cc4)n3)c(=O)oc12.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is YQKUXABRAMWHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4S/c1-27-16-4-2-3-11-9-14(18(25)28-17(11)16)15-10-29-20(23-15)24-19(26)22-13-7-5-12(21)6-8-13/h2-10H,1H3,(H2,22,23,24,26).
What are the key properties of 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 411.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 91937695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).