methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid

C20H30ClFN5O8PS2 — CID 137481558

IUPACmethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid
SMILESCNC.COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H15ClFN3O3S2.C3H8NO5P.C2H7N/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;5-3(6)1-4-2-10(7,8)9;1-3-2/h6-7H,2-5,8H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);3H,1-2H3/b18-14-;;
InChIKeyOMVXOBPCNQEZFM-RQNMHTNWSA-N
MW618.05 g/mol
LogP1.43
Rot. Bonds8

About methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid

methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid (PubChem CID 137481558) has the molecular formula C20H30ClFN5O8PS2 and a molecular weight of 618.05 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid
PubChem CID137481558
Molecular FormulaC20H30ClFN5O8PS2
Molecular Weight618.05 g/mol
Exact Mass617.09
IUPAC Namemethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid
SMILESCNC.COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H15ClFN3O3S2.C3H8NO5P.C2H7N/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;5-3(6)1-4-2-10(7,8)9;1-3-2/h6-7H,2-5,8H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);3H,1-2H3/b18-14-;;
InChIKeyOMVXOBPCNQEZFM-RQNMHTNWSA-N
XLogP1.43
TPSA184.48 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.05
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;trimethylsulfanium
CID 173262492
ethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 14622872
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;trimethylsulfanium
CID 173262730
(propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 14555718
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 67892655
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(phosphonomethylamino)acetic acid
CID 173262085
1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one
CID 59960073
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;trimethylsulfanium
CID 173262502
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
CID 70136888
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 70136069
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetic acid
CID 70135961
1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one
CID 68730271

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid?
The IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid (CID 137481558) is methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid is CNC.COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid?
The InChIKey is OMVXOBPCNQEZFM-RQNMHTNWSA-N. The full InChI is InChI=1S/C15H15ClFN3O3S2.C3H8NO5P.C2H7N/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;5-3(6)1-4-2-10(7,8)9;1-3-2/h6-7H,2-5,8H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);3H,1-2H3/b18-14-;;.
What are the key properties of methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid?
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid has a molecular weight of 618.05 g/mol, XLogP of 1.43, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 137481558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).