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

C20H14FN3O3S2 — CID 91937714

IUPAC1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
SMILESCOc1cccc2cc(-c3csc(NC(=S)Nc4ccc(F)cc4)n3)c(=O)oc12
InChIInChI=1S/C20H14FN3O3S2/c1-26-16-4-2-3-11-9-14(18(25)27-17(11)16)15-10-29-20(23-15)24-19(28)22-13-7-5-12(21)6-8-13/h2-10H,1H3,(H2,22,23,24,28)
InChIKeyXTOVOCNPKMKKHW-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.87
Rot. Bonds4

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

1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea (PubChem CID 91937714) has the molecular formula C20H14FN3O3S2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
PubChem CID91937714
Molecular FormulaC20H14FN3O3S2
Molecular Weight427.48 g/mol
Exact Mass427.05
IUPAC Name1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
SMILESCOc1cccc2cc(-c3csc(NC(=S)Nc4ccc(F)cc4)n3)c(=O)oc12
InChIInChI=1S/C20H14FN3O3S2/c1-26-16-4-2-3-11-9-14(18(25)27-17(11)16)15-10-29-20(23-15)24-19(28)22-13-7-5-12(21)6-8-13/h2-10H,1H3,(H2,22,23,24,28)
InChIKeyXTOVOCNPKMKKHW-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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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-[(2E)-2-(butan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 9616536
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-[2-[(3-Methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899431
3-[2-[[4-(Dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899439
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

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]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea (CID 91937714) is 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea is COc1cccc2cc(-c3csc(NC(=S)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]thiourea?
The InChIKey is XTOVOCNPKMKKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S2/c1-26-16-4-2-3-11-9-14(18(25)27-17(11)16)15-10-29-20(23-15)24-19(28)22-13-7-5-12(21)6-8-13/h2-10H,1H3,(H2,22,23,24,28).
What are the key properties of 1-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
1-(4-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-(4-fluorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 91937714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).