methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate

C14H14F3N3O5S2 — CID 660642

IUPACmethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O5S2/c1-7(21)19-13(11(22)25-2,14(15,16)17)20-12-18-9-5-4-8(27(3,23)24)6-10(9)26-12/h4-6H,1-3H3,(H,18,20)(H,19,21)
InChIKeyHWCLMJPDYGVVLV-UHFFFAOYSA-N
MW425.41 g/mol
LogP1.68
Rot. Bonds5

About methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate

methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate (PubChem CID 660642) has the molecular formula C14H14F3N3O5S2 and a molecular weight of 425.41 g/mol. Its IUPAC name is methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate
PubChem CID660642
Molecular FormulaC14H14F3N3O5S2
Molecular Weight425.41 g/mol
Exact Mass425.03
IUPAC Namemethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O5S2/c1-7(21)19-13(11(22)25-2,14(15,16)17)20-12-18-9-5-4-8(27(3,23)24)6-10(9)26-12/h4-6H,1-3H3,(H,18,20)(H,19,21)
InChIKeyHWCLMJPDYGVVLV-UHFFFAOYSA-N
XLogP1.68
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 2931603
N-[6-(methylsulfonyl)benzothiazol-2-yl]-2-morpholin-4-ylacetamide
CID 1271512
N-(2-fluorophenyl)-N'-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]urea
CID 2242090
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 4880510
2-Acetylamino-3,3,3-trifluoro-2-(6-methyl-benzothiazol-2-ylamino)-propionic acid methyl ester
CID 541049
6-{[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]amino}-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5(6H)-one
CID 2962157
2-[(1,3-Benzothiazol-2-yl)amino]-2-oxoethane-1-sulfonic acid
CID 124115349
N-(6-Methanesulfonyl-benzothiazol-2-yl)-2-methoxy-acetamide
CID 650640
2-Azepan-1-yl-N-(6-methanesulfonyl-benzothiazol-2-yl)-acetamide
CID 650782
N-{6-[(diallylamino)sulfonyl]-1,3-benzothiazol-2-yl}-2-methylpropanamide
CID 993382
3-Methyl-N-[6-(morpholine-4-sulfonyl)-benzothiazol-2-yl]-butyramide
CID 1396986
N-(6-(piperidin-1-ylsulfonyl)benzo[d]thiazol-2-yl)butyramide
CID 2138904

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate?
The IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate (CID 660642) is methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate is COC(=O)C(NC(C)=O)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate?
The InChIKey is HWCLMJPDYGVVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O5S2/c1-7(21)19-13(11(22)25-2,14(15,16)17)20-12-18-9-5-4-8(27(3,23)24)6-10(9)26-12/h4-6H,1-3H3,(H,18,20)(H,19,21).
What are the key properties of methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate?
methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate has a molecular weight of 425.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoate is sourced from PubChem (CID 660642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).