tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate

C23H26N2O4S — CID 132849709

IUPACtert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate
SMILESCc1cccc2sc(N[C@@H]3c4ccccc4O[C@@](C)(O)[C@H]3C(=O)OC(C)(C)C)nc12
InChIInChI=1S/C23H26N2O4S/c1-13-9-8-12-16-18(13)24-21(30-16)25-19-14-10-6-7-11-15(14)28-23(5,27)17(19)20(26)29-22(2,3)4/h6-12,17,19,27H,1-5H3,(H,24,25)/t17-,19-,23-/m1/s1
InChIKeyVYKIUVNSSCUFSN-LYHRCORUSA-N
MW426.54 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate

tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate (PubChem CID 132849709) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate
PubChem CID132849709
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Nametert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate
SMILESCc1cccc2sc(N[C@@H]3c4ccccc4O[C@@](C)(O)[C@H]3C(=O)OC(C)(C)C)nc12
InChIInChI=1S/C23H26N2O4S/c1-13-9-8-12-16-18(13)24-21(30-16)25-19-14-10-6-7-11-15(14)28-23(5,27)17(19)20(26)29-22(2,3)4/h6-12,17,19,27H,1-5H3,(H,24,25)/t17-,19-,23-/m1/s1
InChIKeyVYKIUVNSSCUFSN-LYHRCORUSA-N
XLogP4.82
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 993023
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
N,N-dimethyl-2-[(4-methyl-1,3-benzothiazol-2-yl)amino]acetamide
CID 79146934
2,4,5-trimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)furan-3-carboxamide
CID 35871795
4-methyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-benzothiazol-2-amine
CID 79130669
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 82192935
2,2-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 59232817
N-[2-[(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79146680
N-(2-methoxycyclopentyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79147030
3-(aminomethyl)-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 166276014
2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 43952367

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate (CID 132849709) is tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate is Cc1cccc2sc(N[C@@H]3c4ccccc4O[C@@](C)(O)[C@H]3C(=O)OC(C)(C)C)nc12.
What is the InChIKey of tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate?
The InChIKey is VYKIUVNSSCUFSN-LYHRCORUSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-13-9-8-12-16-18(13)24-21(30-16)25-19-14-10-6-7-11-15(14)28-23(5,27)17(19)20(26)29-22(2,3)4/h6-12,17,19,27H,1-5H3,(H,24,25)/t17-,19-,23-/m1/s1.
What are the key properties of tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate?
tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 132849709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).