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

C20H15N3O3S — CID 91937678

IUPAC1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C20H15N3O3S/c1-12-6-8-14(9-7-12)21-19(25)23-20-22-16(11-27-20)15-10-13-4-2-3-5-17(13)26-18(15)24/h2-11H,1H3,(H2,21,22,23,25)
InChIKeyKJXZNNNOBWLOEK-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.87
Rot. Bonds3

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

1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (PubChem CID 91937678) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
PubChem CID91937678
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C20H15N3O3S/c1-12-6-8-14(9-7-12)21-19(25)23-20-22-16(11-27-20)15-10-13-4-2-3-5-17(13)26-18(15)24/h2-11H,1H3,(H2,21,22,23,25)
InChIKeyKJXZNNNOBWLOEK-UHFFFAOYSA-N
XLogP4.87
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (CID 91937678) is 1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is KJXZNNNOBWLOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-12-6-8-14(9-7-12)21-19(25)23-20-22-16(11-27-20)15-10-13-4-2-3-5-17(13)26-18(15)24/h2-11H,1H3,(H2,21,22,23,25).
What are the key properties of 1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 377.43 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 91937678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).