[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

C28H30ClFN6O7S — CID 140941305

IUPAC[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)CC(C(=O)OC(CCl)Cn2c([N+](=O)[O-])cnc2C)=C2SC(C)N23)CC1
InChIInChI=1S/C28H30ClFN6O7S/c1-15-24(43-28(38)41-15)14-32-4-6-33(7-5-32)23-10-22-18(9-21(23)30)8-20(26-35(22)17(3)44-26)27(37)42-19(11-29)13-34-16(2)31-12-25(34)36(39)40/h9-10,12,17,19H,4-8,11,13-14H2,1-3H3
InChIKeyBCIMLNBMYUSTBX-UHFFFAOYSA-N
MW649.10 g/mol
LogP3.93
Rot. Bonds9

About [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (PubChem CID 140941305) has the molecular formula C28H30ClFN6O7S and a molecular weight of 649.10 g/mol. Its IUPAC name is [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Name[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
PubChem CID140941305
Molecular FormulaC28H30ClFN6O7S
Molecular Weight649.10 g/mol
Exact Mass648.16
IUPAC Name[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)CC(C(=O)OC(CCl)Cn2c([N+](=O)[O-])cnc2C)=C2SC(C)N23)CC1
InChIInChI=1S/C28H30ClFN6O7S/c1-15-24(43-28(38)41-15)14-32-4-6-33(7-5-32)23-10-22-18(9-21(23)30)8-20(26-35(22)17(3)44-26)27(37)42-19(11-29)13-34-16(2)31-12-25(34)36(39)40/h9-10,12,17,19H,4-8,11,13-14H2,1-3H3
InChIKeyBCIMLNBMYUSTBX-UHFFFAOYSA-N
XLogP3.93
TPSA140.33 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The IUPAC name of [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (CID 140941305) is [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.
What is the SMILES notation for [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The canonical SMILES for [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)CC(C(=O)OC(CCl)Cn2c([N+](=O)[O-])cnc2C)=C2SC(C)N23)CC1.
What is the InChIKey of [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The InChIKey is BCIMLNBMYUSTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O7S/c1-15-24(43-28(38)41-15)14-32-4-6-33(7-5-32)23-10-22-18(9-21(23)30)8-20(26-35(22)17(3)44-26)27(37)42-19(11-29)13-34-16(2)31-12-25(34)36(39)40/h9-10,12,17,19H,4-8,11,13-14H2,1-3H3.
What are the key properties of [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate has a molecular weight of 649.10 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 140941305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).