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

C20H18ClN3O5S2 — CID 25206264

IUPAC3-[amino-[6-chloro-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=CC(Cl)C(Oc1nccs1)C=2
InChIInChI=1S/C20H18ClN3O5S2/c1-10-13-8-14(21)16(29-20-24-5-6-30-20)9-15(13)28-19(25)17(10)18(22)11-3-2-4-12(7-11)31(23,26)27/h2-9,14,16,18H,22H2,1H3,(H2,23,26,27)
InChIKeyZSECCPWPVCAZTF-UHFFFAOYSA-N
MW479.97 g/mol
LogP0.73
Rot. Bonds5

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

3-[amino-[6-chloro-4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide (PubChem CID 25206264) has the molecular formula C20H18ClN3O5S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 3-[amino-[6-chloro-4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[amino-[6-chloro-4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide
PubChem CID25206264
Molecular FormulaC20H18ClN3O5S2
Molecular Weight479.97 g/mol
Exact Mass479.04
IUPAC Name3-[amino-[6-chloro-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=CC(Cl)C(Oc1nccs1)C=2
InChIInChI=1S/C20H18ClN3O5S2/c1-10-13-8-14(21)16(29-20-24-5-6-30-20)9-15(13)28-19(25)17(10)18(22)11-3-2-4-12(7-11)31(23,26)27/h2-9,14,16,18H,22H2,1H3,(H2,23,26,27)
InChIKeyZSECCPWPVCAZTF-UHFFFAOYSA-N
XLogP0.73
TPSA138.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-[6-chloro-4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-[amino-[6-chloro-4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide (CID 25206264) is 3-[amino-[6-chloro-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-[6-chloro-4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-[amino-[6-chloro-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=CC(Cl)C(Oc1nccs1)C=2.
What is the InChIKey of 3-[amino-[6-chloro-4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide?
The InChIKey is ZSECCPWPVCAZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S2/c1-10-13-8-14(21)16(29-20-24-5-6-30-20)9-15(13)28-19(25)17(10)18(22)11-3-2-4-12(7-11)31(23,26)27/h2-9,14,16,18H,22H2,1H3,(H2,23,26,27).
What are the key properties of 3-[amino-[6-chloro-4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide?
3-[amino-[6-chloro-4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide has a molecular weight of 479.97 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[6-chloro-4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)-6,7-dihydrochromen-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 25206264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).