[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate

C16H18Cl3N3O4S — CID 2306994

IUPAC[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate
SMILESCOc1ccc2nc(N[C@H](NC(=O)OC[C@@H]3CCCO3)C(Cl)(Cl)Cl)sc2c1
InChIInChI=1S/C16H18Cl3N3O4S/c1-24-9-4-5-11-12(7-9)27-14(20-11)21-13(16(17,18)19)22-15(23)26-8-10-3-2-6-25-10/h4-5,7,10,13H,2-3,6,8H2,1H3,(H,20,21)(H,22,23)/t10-,13+/m0/s1
InChIKeySLXYBOIPZUJNGQ-GXFFZTMASA-N
MW454.76 g/mol
LogP4.32
Rot. Bonds6

About [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate

[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate (PubChem CID 2306994) has the molecular formula C16H18Cl3N3O4S and a molecular weight of 454.76 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate
PubChem CID2306994
Molecular FormulaC16H18Cl3N3O4S
Molecular Weight454.76 g/mol
Exact Mass453.01
IUPAC Name[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate
SMILESCOc1ccc2nc(N[C@H](NC(=O)OC[C@@H]3CCCO3)C(Cl)(Cl)Cl)sc2c1
InChIInChI=1S/C16H18Cl3N3O4S/c1-24-9-4-5-11-12(7-9)27-14(20-11)21-13(16(17,18)19)22-15(23)26-8-10-3-2-6-25-10/h4-5,7,10,13H,2-3,6,8H2,1H3,(H,20,21)(H,22,23)/t10-,13+/m0/s1
InChIKeySLXYBOIPZUJNGQ-GXFFZTMASA-N
XLogP4.32
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.76
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate
CID 2306999
[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate
CID 2306988
6-methoxy-N-[2-(oxolan-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79518210
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 95157998
[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate
CID 34064065
[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate
CID 34064069
ethyl 2-[[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methoxycarbonylamino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2307005
2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 51044802
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide
CID 55719245
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8719354

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate (CID 2306994) is [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate is COc1ccc2nc(N[C@H](NC(=O)OC[C@@H]3CCCO3)C(Cl)(Cl)Cl)sc2c1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate?
The InChIKey is SLXYBOIPZUJNGQ-GXFFZTMASA-N. The full InChI is InChI=1S/C16H18Cl3N3O4S/c1-24-9-4-5-11-12(7-9)27-14(20-11)21-13(16(17,18)19)22-15(23)26-8-10-3-2-6-25-10/h4-5,7,10,13H,2-3,6,8H2,1H3,(H,20,21)(H,22,23)/t10-,13+/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate?
[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate has a molecular weight of 454.76 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 2306994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).