3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate

C27H29N3O5S — CID 1387638

IUPAC3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCCOC(=O)c1oc2c(C[NH+]3CCN(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
LogP2.21
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate

3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (PubChem CID 1387638) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
PubChem CID1387638
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCCOC(=O)c1oc2c(C[NH+]3CCN(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
XLogP2.21
TPSA100.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (CID 1387638) is 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is CCOC(=O)c1oc2c(C[NH+]3CCN(C)CC3)c([O-])c(CC)cc2c(=O)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
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 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate has a molecular weight of 507.61 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is sourced from PubChem (CID 1387638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).