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

C21H17N3O5S — CID 91937687

IUPAC1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)c1
InChIInChI=1S/C21H17N3O5S/c1-27-14-7-4-6-13(10-14)22-20(26)24-21-23-16(11-30-21)15-9-12-5-3-8-17(28-2)18(12)29-19(15)25/h3-11H,1-2H3,(H2,22,23,24,26)
InChIKeyHJSVQEWOGZTVDY-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-(3-methoxyphenyl)urea

1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)urea (PubChem CID 91937687) 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-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)urea
PubChem CID91937687
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-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)c1
InChIInChI=1S/C21H17N3O5S/c1-27-14-7-4-6-13(10-14)22-20(26)24-21-23-16(11-30-21)15-9-12-5-3-8-17(28-2)18(12)29-19(15)25/h3-11H,1-2H3,(H2,22,23,24,26)
InChIKeyHJSVQEWOGZTVDY-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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Related Compounds

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
3-[2-(4-Aminoanilino)-4-thiazolyl]-1-benzopyran-2-one
CID 1075906
N-{4-[4-(2-Oxo-2H-chromen-3-yl)-thiazol-2-ylamino]-phenyl}-acetamide
CID 1075907
1-[4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)urea
CID 2307751
N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide
CID 4520380
3-{2-[(4-chlorophenyl)amino]-5-ethyl-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 4523557
3-{2-[(3-chloro-2-methylphenyl)amino]-5-ethyl-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 4523559
8-methoxy-3-{2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl}-2H-chromen-2-one
CID 5153332

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)urea (CID 91937687) is 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)c1.
What is the InChIKey of 1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is HJSVQEWOGZTVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-27-14-7-4-6-13(10-14)22-20(26)24-21-23-16(11-30-21)15-9-12-5-3-8-17(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-(3-methoxyphenyl)urea?
1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-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-(3-methoxyphenyl)urea is sourced from PubChem (CID 91937687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).