benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

C34H35FN4O7S2 — CID 137394752

IUPACbenzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc4c(c3)CCCN4C(=O)OCc3ccccc3)cc2s1
InChIInChI=1S/C34H35FN4O7S2/c1-45-14-15-48(43,44)31(32(41)36-19-30(40)37-24-10-11-24)33-38-27-18-26(35)25(17-29(27)47-33)22-9-12-28-23(16-22)8-5-13-39(28)34(42)46-20-21-6-3-2-4-7-21/h2-4,6-7,9,12,16-18,24,31H,5,8,10-11,13-15,19-20H2,1H3,(H,36,41)(H,37,40)
InChIKeySRYWMXNCNFFTFJ-UHFFFAOYSA-N
MW694.81 g/mol
LogP4.69
Rot. Bonds12

About benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 137394752) has the molecular formula C34H35FN4O7S2 and a molecular weight of 694.81 g/mol. Its IUPAC name is benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID137394752
Molecular FormulaC34H35FN4O7S2
Molecular Weight694.81 g/mol
Exact Mass694.19
IUPAC Namebenzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc4c(c3)CCCN4C(=O)OCc3ccccc3)cc2s1
InChIInChI=1S/C34H35FN4O7S2/c1-45-14-15-48(43,44)31(32(41)36-19-30(40)37-24-10-11-24)33-38-27-18-26(35)25(17-29(27)47-33)22-9-12-28-23(16-22)8-5-13-39(28)34(42)46-20-21-6-3-2-4-7-21/h2-4,6-7,9,12,16-18,24,31H,5,8,10-11,13-15,19-20H2,1H3,(H,36,41)(H,37,40)
InChIKeySRYWMXNCNFFTFJ-UHFFFAOYSA-N
XLogP4.69
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.81
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

2-[6-[4-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 118226914
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681961
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 144885747
2-[6-[4-(5-amino-4-isocyanopyrazol-1-yl)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 138374771
(3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 137394657
methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate
CID 122681605
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681878
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide
CID 137374958
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide
CID 122681670
methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate
CID 122681852
2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681537
2-[6-[4-[amino(methanimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 144885608

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 137394752) is benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc4c(c3)CCCN4C(=O)OCc3ccccc3)cc2s1.
What is the InChIKey of benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is SRYWMXNCNFFTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O7S2/c1-45-14-15-48(43,44)31(32(41)36-19-30(40)37-24-10-11-24)33-38-27-18-26(35)25(17-29(27)47-33)22-9-12-28-23(16-22)8-5-13-39(28)34(42)46-20-21-6-3-2-4-7-21/h2-4,6-7,9,12,16-18,24,31H,5,8,10-11,13-15,19-20H2,1H3,(H,36,41)(H,37,40).
What are the key properties of benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 694.81 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 137394752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).