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

C18H21ClN4O2S2 — CID 134480106

IUPAC(5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESCO/C(N)=C/c1cccc(-c2cc(Cl)c([C@]3(C)CS(=O)N(C)C(N)=N3)s2)c1
InChIInChI=1S/C18H21ClN4O2S2/c1-18(10-27(24)23(2)17(21)22-18)16-13(19)9-14(26-16)12-6-4-5-11(7-12)8-15(20)25-3/h4-9H,10,20H2,1-3H3,(H2,21,22)/b15-8+/t18-,27?/m0/s1
InChIKeyDAKRVLMWRRXHJP-VLRKLBSPSA-N
MW424.98 g/mol
LogP3.11
Rot. Bonds4

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

(5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 134480106) has the molecular formula C18H21ClN4O2S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is (5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID134480106
Molecular FormulaC18H21ClN4O2S2
Molecular Weight424.98 g/mol
Exact Mass424.08
IUPAC Name(5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESCO/C(N)=C/c1cccc(-c2cc(Cl)c([C@]3(C)CS(=O)N(C)C(N)=N3)s2)c1
InChIInChI=1S/C18H21ClN4O2S2/c1-18(10-27(24)23(2)17(21)22-18)16-13(19)9-14(26-16)12-6-4-5-11(7-12)8-15(20)25-3/h4-9H,10,20H2,1-3H3,(H2,21,22)/b15-8+/t18-,27?/m0/s1
InChIKeyDAKRVLMWRRXHJP-VLRKLBSPSA-N
XLogP3.11
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74221648
5-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 68111518
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile
CID 68111542
(5S)-5-[3-chloro-5-(3-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 68111545
(5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 68111558
(5S)-5-[3-chloro-5-[3-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 68111696
(5S)-5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 88594230
5-[5-[3,5-bis(trifluoromethyl)phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123614792
5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 134480256
(5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158484933
(5S)-5-[3-chloro-5-[3-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158484934
3-[4-[(5R)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-5-fluorobenzonitrile
CID 159766122

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 134480106) is (5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]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-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine is CO/C(N)=C/c1cccc(-c2cc(Cl)c([C@]3(C)CS(=O)N(C)C(N)=N3)s2)c1.
What is the InChIKey of (5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is DAKRVLMWRRXHJP-VLRKLBSPSA-N. The full InChI is InChI=1S/C18H21ClN4O2S2/c1-18(10-27(24)23(2)17(21)22-18)16-13(19)9-14(26-16)12-6-4-5-11(7-12)8-15(20)25-3/h4-9H,10,20H2,1-3H3,(H2,21,22)/b15-8+/t18-,27?/m0/s1.
What are the key properties of (5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]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 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 134480106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).