methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate

C27H27N3O5S — CID 86696767

IUPACmethyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc4sc(NC(=O)OC(C)(C)C)nc4c3)ccn2c1=O
InChIInChI=1S/C27H27N3O5S/c1-14-17(10-11-30-22(14)18(15-6-7-15)13-19(23(30)31)24(32)34-5)16-8-9-21-20(12-16)28-25(36-21)29-26(33)35-27(2,3)4/h8-13,15H,6-7H2,1-5H3,(H,28,29,33)
InChIKeyFSWWJIQAYDUTFM-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.90
Rot. Bonds4

About methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate

methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 86696767) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate
PubChem CID86696767
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Namemethyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc4sc(NC(=O)OC(C)(C)C)nc4c3)ccn2c1=O
InChIInChI=1S/C27H27N3O5S/c1-14-17(10-11-30-22(14)18(15-6-7-15)13-19(23(30)31)24(32)34-5)16-8-9-21-20(12-16)28-25(36-21)29-26(33)35-27(2,3)4/h8-13,15H,6-7H2,1-5H3,(H,28,29,33)
InChIKeyFSWWJIQAYDUTFM-UHFFFAOYSA-N
XLogP5.90
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate (CID 86696767) is methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate is COC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc4sc(NC(=O)OC(C)(C)C)nc4c3)ccn2c1=O.
What is the InChIKey of methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is FSWWJIQAYDUTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-14-17(10-11-30-22(14)18(15-6-7-15)13-19(23(30)31)24(32)34-5)16-8-9-21-20(12-16)28-25(36-21)29-26(33)35-27(2,3)4/h8-13,15H,6-7H2,1-5H3,(H,28,29,33).
What are the key properties of methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate?
methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-9-methyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-5-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 86696767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).