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

C19H12FN3O2S2 — CID 91937708

IUPAC1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
SMILESO=c1oc2ccccc2cc1-c1csc(NC(=S)Nc2cccc(F)c2)n1
InChIInChI=1S/C19H12FN3O2S2/c20-12-5-3-6-13(9-12)21-18(26)23-19-22-15(10-27-19)14-8-11-4-1-2-7-16(11)25-17(14)24/h1-10H,(H2,21,22,23,26)
InChIKeyAVPGJOCXEGNCOA-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.86
Rot. Bonds3

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

1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea (PubChem CID 91937708) has the molecular formula C19H12FN3O2S2 and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
PubChem CID91937708
Molecular FormulaC19H12FN3O2S2
Molecular Weight397.46 g/mol
Exact Mass397.04
IUPAC Name1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
SMILESO=c1oc2ccccc2cc1-c1csc(NC(=S)Nc2cccc(F)c2)n1
InChIInChI=1S/C19H12FN3O2S2/c20-12-5-3-6-13(9-12)21-18(26)23-19-22-15(10-27-19)14-8-11-4-1-2-7-16(11)25-17(14)24/h1-10H,(H2,21,22,23,26)
InChIKeyAVPGJOCXEGNCOA-UHFFFAOYSA-N
XLogP4.86
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-{2-[N'-(1-Phenyl-ethylidene)-hydrazino]-thiazol-4-yl}-chromen-2-one
CID 9566706
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
4-(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
CID 2254772
1-(4-Fluorophenyl)-3-(4-(6-nitro-2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e31)
CID 91937704
(E)-3-(2-(2-(1-(3-fluoro-4-methoxyphenyl)ethylidene)hydrazinyl)thiazol-4-yl)-2H-chromen-2-one (6i)
CID 122164710
3-[2-[(3-Methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899431
3-[2-[(4-Methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899432
3-[2-[(4-Nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899438

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea (CID 91937708) is 1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea is O=c1oc2ccccc2cc1-c1csc(NC(=S)Nc2cccc(F)c2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The InChIKey is AVPGJOCXEGNCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O2S2/c20-12-5-3-6-13(9-12)21-18(26)23-19-22-15(10-27-19)14-8-11-4-1-2-7-16(11)25-17(14)24/h1-10H,(H2,21,22,23,26).
What are the key properties of 1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea has a molecular weight of 397.46 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 91937708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).