1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea

C19H12IN3O3S — CID 91937686

IUPAC1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(I)cc1)Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C19H12IN3O3S/c20-12-5-7-13(8-6-12)21-18(25)23-19-22-15(10-27-19)14-9-11-3-1-2-4-16(11)26-17(14)24/h1-10H,(H2,21,22,23,25)
InChIKeyIGKIUYPRQYQNRT-UHFFFAOYSA-N
MW489.29 g/mol
LogP5.17
Rot. Bonds3

About 1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea

1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (PubChem CID 91937686) has the molecular formula C19H12IN3O3S and a molecular weight of 489.29 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
PubChem CID91937686
Molecular FormulaC19H12IN3O3S
Molecular Weight489.29 g/mol
Exact Mass488.96
IUPAC Name1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(I)cc1)Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C19H12IN3O3S/c20-12-5-7-13(8-6-12)21-18(25)23-19-22-15(10-27-19)14-9-11-3-1-2-4-16(11)26-17(14)24/h1-10H,(H2,21,22,23,25)
InChIKeyIGKIUYPRQYQNRT-UHFFFAOYSA-N
XLogP5.17
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.29
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (CID 91937686) is 1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is O=C(Nc1ccc(I)cc1)Nc1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of 1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is IGKIUYPRQYQNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12IN3O3S/c20-12-5-7-13(8-6-12)21-18(25)23-19-22-15(10-27-19)14-9-11-3-1-2-4-16(11)26-17(14)24/h1-10H,(H2,21,22,23,25).
What are the key properties of 1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 489.29 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 91937686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).