3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide

C20H19N3O5S2 — CID 25206263

IUPAC3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide
SMILESCc1c(C(N)c2cccc(S(N)(=O)=O)c2)c(=O)oc2c1=CCC(Oc1nccs1)C=2
InChIInChI=1S/C20H19N3O5S2/c1-11-15-6-5-13(27-20-23-7-8-29-20)10-16(15)28-19(24)17(11)18(21)12-3-2-4-14(9-12)30(22,25)26/h2-4,6-10,13,18H,5,21H2,1H3,(H2,22,25,26)
InChIKeyAMUDXESKCMNXAQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP0.51
Rot. Bonds5

About 3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide

3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide (PubChem CID 25206263) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide
PubChem CID25206263
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Name3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide
SMILESCc1c(C(N)c2cccc(S(N)(=O)=O)c2)c(=O)oc2c1=CCC(Oc1nccs1)C=2
InChIInChI=1S/C20H19N3O5S2/c1-11-15-6-5-13(27-20-23-7-8-29-20)10-16(15)28-19(24)17(11)18(21)12-3-2-4-14(9-12)30(22,25)26/h2-4,6-10,13,18H,5,21H2,1H3,(H2,22,25,26)
InChIKeyAMUDXESKCMNXAQ-UHFFFAOYSA-N
XLogP0.51
TPSA138.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide (CID 25206263) is 3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide is Cc1c(C(N)c2cccc(S(N)(=O)=O)c2)c(=O)oc2c1=CCC(Oc1nccs1)C=2.
What is the InChIKey of 3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide?
The InChIKey is AMUDXESKCMNXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-11-15-6-5-13(27-20-23-7-8-29-20)10-16(15)28-19(24)17(11)18(21)12-3-2-4-14(9-12)30(22,25)26/h2-4,6-10,13,18H,5,21H2,1H3,(H2,22,25,26).
What are the key properties of 3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide?
3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide has a molecular weight of 445.52 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 25206263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).