1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C29H30FN5O4S — CID 155815126

IUPAC1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCN(C(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C29H30FN5O4S/c1-3-33-16-21(28(38)39)27(37)20-14-22(30)25(15-24(20)33)34-12-10-32(11-13-34)17-26(36)35(4-2)29-31-23(18-40-29)19-8-6-5-7-9-19/h5-9,14-16,18H,3-4,10-13,17H2,1-2H3,(H,38,39)
InChIKeyWMCWJEWQJMPKCE-UHFFFAOYSA-N
MW563.66 g/mol
LogP4.16
Rot. Bonds8

About 1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 155815126) has the molecular formula C29H30FN5O4S and a molecular weight of 563.66 g/mol. Its IUPAC name is 1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID155815126
Molecular FormulaC29H30FN5O4S
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC Name1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCN(C(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C29H30FN5O4S/c1-3-33-16-21(28(38)39)27(37)20-14-22(30)25(15-24(20)33)34-12-10-32(11-13-34)17-26(36)35(4-2)29-31-23(18-40-29)19-8-6-5-7-9-19/h5-9,14-16,18H,3-4,10-13,17H2,1-2H3,(H,38,39)
InChIKeyWMCWJEWQJMPKCE-UHFFFAOYSA-N
XLogP4.16
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 155815126) is 1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCN(C(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WMCWJEWQJMPKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4S/c1-3-33-16-21(28(38)39)27(37)20-14-22(30)25(15-24(20)33)34-12-10-32(11-13-34)17-26(36)35(4-2)29-31-23(18-40-29)19-8-6-5-7-9-19/h5-9,14-16,18H,3-4,10-13,17H2,1-2H3,(H,38,39).
What are the key properties of 1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 563.66 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155815126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).