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

C20H14FN3O4S — CID 91937694

IUPAC1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESCOc1cccc2cc(-c3csc(NC(=O)Nc4cccc(F)c4)n3)c(=O)oc12
InChIInChI=1S/C20H14FN3O4S/c1-27-16-7-2-4-11-8-14(18(25)28-17(11)16)15-10-29-20(23-15)24-19(26)22-13-6-3-5-12(21)9-13/h2-10H,1H3,(H2,22,23,24,26)
InChIKeyPTWXHCRNJYIGEK-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.71
Rot. Bonds4

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

1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (PubChem CID 91937694) has the molecular formula C20H14FN3O4S and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
PubChem CID91937694
Molecular FormulaC20H14FN3O4S
Molecular Weight411.41 g/mol
Exact Mass411.07
IUPAC Name1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESCOc1cccc2cc(-c3csc(NC(=O)Nc4cccc(F)c4)n3)c(=O)oc12
InChIInChI=1S/C20H14FN3O4S/c1-27-16-7-2-4-11-8-14(18(25)28-17(11)16)15-10-29-20(23-15)24-19(26)22-13-6-3-5-12(21)9-13/h2-10H,1H3,(H2,22,23,24,26)
InChIKeyPTWXHCRNJYIGEK-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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Related Compounds

1-(4-(8-Methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)-3-(4-chlorophenyl)thiourea (f8)
CID 91937715
3-{5-ethyl-2-[(4-ethylphenyl)amino]-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 4523558
3-[2-(4-Hydroxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 695916
3-[2-(4-Hydroxy-phenylamino)-thiazol-4-yl]-6-methoxy-chromen-2-one
CID 1159993
4-[[4-(2-Oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 1581900
1-(4-Fluorophenyl)-3-(4-(6-nitro-2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e31)
CID 91937704
3-[4-(2-Oxo-2H-chromen-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 1075903
3-[2-(4-Aminoanilino)-4-thiazolyl]-1-benzopyran-2-one
CID 1075906
N-{4-[4-(2-Oxo-2H-chromen-3-yl)-thiazol-2-ylamino]-phenyl}-acetamide
CID 1075907
N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide
CID 4520380
3-{2-[(4-chlorophenyl)amino]-5-ethyl-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 4523557
3-{2-[(3-chloro-2-methylphenyl)amino]-5-ethyl-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 4523559

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]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (CID 91937694) is 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is COc1cccc2cc(-c3csc(NC(=O)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]urea?
The InChIKey is PTWXHCRNJYIGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4S/c1-27-16-7-2-4-11-8-14(18(25)28-17(11)16)15-10-29-20(23-15)24-19(26)22-13-6-3-5-12(21)9-13/h2-10H,1H3,(H2,22,23,24,26).
What are the key properties of 1-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
1-(3-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-(3-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 91937694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).