(5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine

C17H21ClN6OS2 — CID 134480114

IUPAC(5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccc(N(N)/C=C\N)cc3)cc2Cl)CS1=O
InChIInChI=1S/C17H21ClN6OS2/c1-17(10-27(25)23(2)16(20)22-17)15-13(18)9-14(26-15)11-3-5-12(6-4-11)24(21)8-7-19/h3-9H,10,19,21H2,1-2H3,(H2,20,22)/b8-7-/t17-,27?/m0/s1
InChIKeyAYXOUDMIVYGADR-XZMUSEIZSA-N
MW424.98 g/mol
LogP2.32
Rot. Bonds4

About (5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 134480114) has the molecular formula C17H21ClN6OS2 and a molecular weight of 424.98 g/mol. Its IUPAC name is (5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID134480114
Molecular FormulaC17H21ClN6OS2
Molecular Weight424.98 g/mol
Exact Mass424.09
IUPAC Name(5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccc(N(N)/C=C\N)cc3)cc2Cl)CS1=O
InChIInChI=1S/C17H21ClN6OS2/c1-17(10-27(25)23(2)16(20)22-17)15-13(18)9-14(26-15)11-3-5-12(6-4-11)24(21)8-7-19/h3-9H,10,19,21H2,1-2H3,(H2,20,22)/b8-7-/t17-,27?/m0/s1
InChIKeyAYXOUDMIVYGADR-XZMUSEIZSA-N
XLogP2.32
TPSA113.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 134480114) is (5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3ccc(N(N)/C=C\N)cc3)cc2Cl)CS1=O.
What is the InChIKey of (5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is AYXOUDMIVYGADR-XZMUSEIZSA-N. The full InChI is InChI=1S/C17H21ClN6OS2/c1-17(10-27(25)23(2)16(20)22-17)15-13(18)9-14(26-15)11-3-5-12(6-4-11)24(21)8-7-19/h3-9H,10,19,21H2,1-2H3,(H2,20,22)/b8-7-/t17-,27?/m0/s1.
What are the key properties of (5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 424.98 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 134480114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).