methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C20H25N3O5S2 — CID 58797787

IUPACmethyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@H]1CSC(c2nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3s2)=N1
InChIInChI=1S/C20H25N3O5S2/c1-20(2,3)28-19(25)21-8-5-9-27-12-6-7-13-15(10-12)30-17(22-13)16-23-14(11-29-16)18(24)26-4/h6-7,10,14H,5,8-9,11H2,1-4H3,(H,21,25)/t14-/m1/s1
InChIKeyWFMPJNZCDQXMTM-CQSZACIVSA-N
MW451.57 g/mol
LogP3.62
Rot. Bonds7

About methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate

methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 58797787) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID58797787
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Namemethyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@H]1CSC(c2nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3s2)=N1
InChIInChI=1S/C20H25N3O5S2/c1-20(2,3)28-19(25)21-8-5-9-27-12-6-7-13-15(10-12)30-17(22-13)16-23-14(11-29-16)18(24)26-4/h6-7,10,14H,5,8-9,11H2,1-4H3,(H,21,25)/t14-/m1/s1
InChIKeyWFMPJNZCDQXMTM-CQSZACIVSA-N
XLogP3.62
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180800
(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859459
tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate
CID 171844114
1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425984
propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 88938193
1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425998
2-oxoethyl 2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 163498864
2-(6-phosphanyloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155715648
tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526
2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 68636978
(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135207836

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 58797787) is methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate is COC(=O)[C@H]1CSC(c2nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3s2)=N1.
What is the InChIKey of methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is WFMPJNZCDQXMTM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-20(2,3)28-19(25)21-8-5-9-27-12-6-7-13-15(10-12)30-17(22-13)16-23-14(11-29-16)18(24)26-4/h6-7,10,14H,5,8-9,11H2,1-4H3,(H,21,25)/t14-/m1/s1.
What are the key properties of methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58797787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).