1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea

C19H11FN4O5S — CID 91937704

IUPAC1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1
InChIInChI=1S/C19H11FN4O5S/c20-11-1-3-12(4-2-11)21-18(26)23-19-22-15(9-30-19)14-8-10-7-13(24(27)28)5-6-16(10)29-17(14)25/h1-9H,(H2,21,22,23,26)
InChIKeyKFBRZPHJODPHCN-UHFFFAOYSA-N
MW426.39 g/mol
LogP4.61
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea

1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (PubChem CID 91937704) has the molecular formula C19H11FN4O5S and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
PubChem CID91937704
Molecular FormulaC19H11FN4O5S
Molecular Weight426.39 g/mol
Exact Mass426.04
IUPAC Name1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1
InChIInChI=1S/C19H11FN4O5S/c20-11-1-3-12(4-2-11)21-18(26)23-19-22-15(9-30-19)14-8-10-7-13(24(27)28)5-6-16(10)29-17(14)25/h1-9H,(H2,21,22,23,26)
InChIKeyKFBRZPHJODPHCN-UHFFFAOYSA-N
XLogP4.61
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (CID 91937704) is 1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is O=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is KFBRZPHJODPHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN4O5S/c20-11-1-3-12(4-2-11)21-18(26)23-19-22-15(9-30-19)14-8-10-7-13(24(27)28)5-6-16(10)29-17(14)25/h1-9H,(H2,21,22,23,26).
What are the key properties of 1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 426.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 91937704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).