ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate

C27H29N3O5S — CID 1387639

IUPACethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H29N3O5S/c1-4-16-14-17-23(32)21(26-28-19-8-6-7-9-20(19)36-26)25(27(33)34-5-2)35-24(17)18(22(16)31)15-30-12-10-29(3)11-13-30/h6-9,14,31H,4-5,10-13,15H2,1-3H3
InChIKeyDHBTXDFKTCGMAA-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.26
Rot. Bonds6

About ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate

ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate (PubChem CID 1387639) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate
PubChem CID1387639
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Nameethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H29N3O5S/c1-4-16-14-17-23(32)21(26-28-19-8-6-7-9-20(19)36-26)25(27(33)34-5-2)35-24(17)18(22(16)31)15-30-12-10-29(3)11-13-30/h6-9,14,31H,4-5,10-13,15H2,1-3H3
InChIKeyDHBTXDFKTCGMAA-UHFFFAOYSA-N
XLogP4.26
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate (CID 1387639) is ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate is CCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1.
What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate?
The InChIKey is DHBTXDFKTCGMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-4-16-14-17-23(32)21(26-28-19-8-6-7-9-20(19)36-26)25(27(33)34-5-2)35-24(17)18(22(16)31)15-30-12-10-29(3)11-13-30/h6-9,14,31H,4-5,10-13,15H2,1-3H3.
What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate?
ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 1387639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).