[2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

C19H18N2O4S — CID 46929434

IUPAC[2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-c3nccs3)cc2N)cc(OC)c1OC
InChIInChI=1S/C19H18N2O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)17(22)13-5-4-11(8-14(13)20)19-21-6-7-26-19/h4-10H,20H2,1-3H3
InChIKeyJQYMCOVMWUEDOK-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.65
Rot. Bonds6

About [2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

[2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 46929434) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID46929434
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-c3nccs3)cc2N)cc(OC)c1OC
InChIInChI=1S/C19H18N2O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)17(22)13-5-4-11(8-14(13)20)19-21-6-7-26-19/h4-10H,20H2,1-3H3
InChIKeyJQYMCOVMWUEDOK-UHFFFAOYSA-N
XLogP3.65
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 46929434) is [2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccc(-c3nccs3)cc2N)cc(OC)c1OC.
What is the InChIKey of [2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is JQYMCOVMWUEDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)17(22)13-5-4-11(8-14(13)20)19-21-6-7-26-19/h4-10H,20H2,1-3H3.
What are the key properties of [2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 370.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 46929434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).