[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C24H23ClN2O4S — CID 55420995

IUPAC[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)C2COc3ccc(Cl)cc3C2)cs1)c1ccc(C)cc1C
InChIInChI=1S/C24H23ClN2O4S/c1-14-4-6-21(15(2)8-14)27(16(3)28)24-26-20(13-32-24)12-31-23(29)18-9-17-10-19(25)5-7-22(17)30-11-18/h4-8,10,13,18H,9,11-12H2,1-3H3
InChIKeyIJCDFMHXNLMLSR-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.39
Rot. Bonds5

About [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 55420995) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID55420995
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)C2COc3ccc(Cl)cc3C2)cs1)c1ccc(C)cc1C
InChIInChI=1S/C24H23ClN2O4S/c1-14-4-6-21(15(2)8-14)27(16(3)28)24-26-20(13-32-24)12-31-23(29)18-9-17-10-19(25)5-7-22(17)30-11-18/h4-8,10,13,18H,9,11-12H2,1-3H3
InChIKeyIJCDFMHXNLMLSR-UHFFFAOYSA-N
XLogP5.39
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 55420995) is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is CC(=O)N(c1nc(COC(=O)C2COc3ccc(Cl)cc3C2)cs1)c1ccc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is IJCDFMHXNLMLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-14-4-6-21(15(2)8-14)27(16(3)28)24-26-20(13-32-24)12-31-23(29)18-9-17-10-19(25)5-7-22(17)30-11-18/h4-8,10,13,18H,9,11-12H2,1-3H3.
What are the key properties of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 470.98 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 55420995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).