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

C26H22Cl2FN5O4S — CID 71522173

IUPAC1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2c(Cl)ccc(Cl)c2s1
InChIInChI=1S/C26H22Cl2FN5O4S/c27-16-3-4-17(28)24-22(16)31-26(39-24)30-21(35)12-32-5-7-33(8-6-32)20-10-19-14(9-18(20)29)23(36)15(25(37)38)11-34(19)13-1-2-13/h3-4,9-11,13H,1-2,5-8,12H2,(H,37,38)(H,30,31,35)
InChIKeyBLZADXJYKVUAMF-UHFFFAOYSA-N
MW590.46 g/mol
LogP4.85
Rot. Bonds6

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

1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 71522173) has the molecular formula C26H22Cl2FN5O4S and a molecular weight of 590.46 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID71522173
Molecular FormulaC26H22Cl2FN5O4S
Molecular Weight590.46 g/mol
Exact Mass589.08
IUPAC Name1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2c(Cl)ccc(Cl)c2s1
InChIInChI=1S/C26H22Cl2FN5O4S/c27-16-3-4-17(28)24-22(16)31-26(39-24)30-21(35)12-32-5-7-33(8-6-32)20-10-19-14(9-18(20)29)23(36)15(25(37)38)11-34(19)13-1-2-13/h3-4,9-11,13H,1-2,5-8,12H2,(H,37,38)(H,30,31,35)
InChIKeyBLZADXJYKVUAMF-UHFFFAOYSA-N
XLogP4.85
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 71522173) is 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2c(Cl)ccc(Cl)c2s1.
What is the InChIKey of 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BLZADXJYKVUAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FN5O4S/c27-16-3-4-17(28)24-22(16)31-26(39-24)30-21(35)12-32-5-7-33(8-6-32)20-10-19-14(9-18(20)29)23(36)15(25(37)38)11-34(19)13-1-2-13/h3-4,9-11,13H,1-2,5-8,12H2,(H,37,38)(H,30,31,35).
What are the key properties of 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 590.46 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71522173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).