tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate

C31H30N4O3S2 — CID 10962838

IUPACtert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C31H30N4O3S2/c1-31(2,3)38-30(37)27-20(18-35-29(36)22-8-4-5-9-23(22)33-34-35)14-17-26(27)39-21-15-12-19(13-16-21)28-32-24-10-6-7-11-25(24)40-28/h4-13,15-16,20,26-27H,14,17-18H2,1-3H3/t20-,26-,27-/m0/s1
InChIKeyHUPBHPAUIJHMMD-RZDWPUGNSA-N
MW570.74 g/mol
LogP6.60
Rot. Bonds6

About tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate

tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (PubChem CID 10962838) has the molecular formula C31H30N4O3S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
PubChem CID10962838
Molecular FormulaC31H30N4O3S2
Molecular Weight570.74 g/mol
Exact Mass570.18
IUPAC Nametert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C31H30N4O3S2/c1-31(2,3)38-30(37)27-20(18-35-29(36)22-8-4-5-9-23(22)33-34-35)14-17-26(27)39-21-15-12-19(13-16-21)28-32-24-10-6-7-11-25(24)40-28/h4-13,15-16,20,26-27H,14,17-18H2,1-3H3/t20-,26-,27-/m0/s1
InChIKeyHUPBHPAUIJHMMD-RZDWPUGNSA-N
XLogP6.60
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 11827394
(1S,2S,5S)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 70025256
(1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 70027772
(1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 144936453
2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 129088965
2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 129102233
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 40910461
2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 140783448
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 112802580
(1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid
CID 118427604
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068392
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824778

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (CID 10962838) is tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
The InChIKey is HUPBHPAUIJHMMD-RZDWPUGNSA-N. The full InChI is InChI=1S/C31H30N4O3S2/c1-31(2,3)38-30(37)27-20(18-35-29(36)22-8-4-5-9-23(22)33-34-35)14-17-26(27)39-21-15-12-19(13-16-21)28-32-24-10-6-7-11-25(24)40-28/h4-13,15-16,20,26-27H,14,17-18H2,1-3H3/t20-,26-,27-/m0/s1.
What are the key properties of tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate has a molecular weight of 570.74 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 10962838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).