(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium

C37H43Cl2F4N8O10PS2 — CID 173260357

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\snc4n3CC(C)(C)C4)cc21.C[S+](C)C.Cc1nn(-c2cc(CC(Cl)C(=O)O)c(Cl)cc2F)c(=O)n1C(F)F.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C18H17FN4O2S.C13H10Cl2F3N3O3.C3H8NO5P.C3H9S/c1-4-5-22-13-7-12(11(19)6-14(13)25-9-16(22)24)20-17-23-10-18(2,3)8-15(23)21-26-17;1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h1,6-7H,5,8-10H2,2-3H3;3-4,8,12H,2H2,1H3,(H,22,23);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1/b20-17-;;;
InChIKeyKNOVLDBJIPAYME-NCHMDRIBSA-M
MW1001.80 g/mol
LogP3.68
Rot. Bonds11

About (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium (PubChem CID 173260357) has the molecular formula C37H43Cl2F4N8O10PS2 and a molecular weight of 1001.80 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium
PubChem CID173260357
Molecular FormulaC37H43Cl2F4N8O10PS2
Molecular Weight1001.80 g/mol
Exact Mass1000.16
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\snc4n3CC(C)(C)C4)cc21.C[S+](C)C.Cc1nn(-c2cc(CC(Cl)C(=O)O)c(Cl)cc2F)c(=O)n1C(F)F.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C18H17FN4O2S.C13H10Cl2F3N3O3.C3H8NO5P.C3H9S/c1-4-5-22-13-7-12(11(19)6-14(13)25-9-16(22)24)20-17-23-10-18(2,3)8-15(23)21-26-17;1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h1,6-7H,5,8-10H2,2-3H3;3-4,8,12H,2H2,1H3,(H,22,23);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1/b20-17-;;;
InChIKeyKNOVLDBJIPAYME-NCHMDRIBSA-M
XLogP3.68
TPSA246.53 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.80
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium (CID 173260357) is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium is C#CCN1C(=O)COc2cc(F)c(/N=c3\snc4n3CC(C)(C)C4)cc21.C[S+](C)C.Cc1nn(-c2cc(CC(Cl)C(=O)O)c(Cl)cc2F)c(=O)n1C(F)F.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium?
The InChIKey is KNOVLDBJIPAYME-NCHMDRIBSA-M. The full InChI is InChI=1S/C18H17FN4O2S.C13H10Cl2F3N3O3.C3H8NO5P.C3H9S/c1-4-5-22-13-7-12(11(19)6-14(13)25-9-16(22)24)20-17-23-10-18(2,3)8-15(23)21-26-17;1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h1,6-7H,5,8-10H2,2-3H3;3-4,8,12H,2H2,1H3,(H,22,23);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1/b20-17-;;;.
What are the key properties of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium has a molecular weight of 1001.80 g/mol, XLogP of 3.68, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;trimethylsulfanium is sourced from PubChem (CID 173260357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).