1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea

C21H17N3O5S — CID 91937688

IUPAC1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)cc1
InChIInChI=1S/C21H17N3O5S/c1-27-14-8-6-13(7-9-14)22-20(26)24-21-23-16(11-30-21)15-10-12-4-3-5-17(28-2)18(12)29-19(15)25/h3-11H,1-2H3,(H2,22,23,24,26)
InChIKeySTHPXLQGFCUITG-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.58
Rot. Bonds5

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

1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 91937688) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID91937688
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)cc1
InChIInChI=1S/C21H17N3O5S/c1-27-14-8-6-13(7-9-14)22-20(26)24-21-23-16(11-30-21)15-10-12-4-3-5-17(28-2)18(12)29-19(15)25/h3-11H,1-2H3,(H2,22,23,24,26)
InChIKeySTHPXLQGFCUITG-UHFFFAOYSA-N
XLogP4.58
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea (CID 91937688) is 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)cc1.
What is the InChIKey of 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is STHPXLQGFCUITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-27-14-8-6-13(7-9-14)22-20(26)24-21-23-16(11-30-21)15-10-12-4-3-5-17(28-2)18(12)29-19(15)25/h3-11H,1-2H3,(H2,22,23,24,26).
What are the key properties of 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea?
1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 423.45 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 91937688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).