1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C27H23F2N5O4S2 — CID 171352974

IUPAC1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(C4SCC(=O)N4c4nc5ccc(F)cc5s4)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H23F2N5O4S2/c28-14-1-4-19-22(9-14)40-26(30-19)34-23(35)13-39-27(34)32-7-5-31(6-8-32)21-11-20-16(10-18(21)29)24(36)17(25(37)38)12-33(20)15-2-3-15/h1,4,9-12,15,27H,2-3,5-8,13H2,(H,37,38)
InChIKeyMPBBTSSJWWCDMI-UHFFFAOYSA-N
MW583.64 g/mol
LogP4.11
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 171352974) has the molecular formula C27H23F2N5O4S2 and a molecular weight of 583.64 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID171352974
Molecular FormulaC27H23F2N5O4S2
Molecular Weight583.64 g/mol
Exact Mass583.12
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(C4SCC(=O)N4c4nc5ccc(F)cc5s4)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H23F2N5O4S2/c28-14-1-4-19-22(9-14)40-26(30-19)34-23(35)13-39-27(34)32-7-5-31(6-8-32)21-11-20-16(10-18(21)29)24(36)17(25(37)38)12-33(20)15-2-3-15/h1,4,9-12,15,27H,2-3,5-8,13H2,(H,37,38)
InChIKeyMPBBTSSJWWCDMI-UHFFFAOYSA-N
XLogP4.11
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 171352974) is 1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4SCC(=O)N4c4nc5ccc(F)cc5s4)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is MPBBTSSJWWCDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O4S2/c28-14-1-4-19-22(9-14)40-26(30-19)34-23(35)13-39-27(34)32-7-5-31(6-8-32)21-11-20-16(10-18(21)29)24(36)17(25(37)38)12-33(20)15-2-3-15/h1,4,9-12,15,27H,2-3,5-8,13H2,(H,37,38).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 583.64 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171352974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).