(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

C14H16ClN5OS2 — CID 158484930

IUPAC(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cncnc3)cc2Cl)N=C(N)N1C
InChIInChI=1S/C14H16ClN5OS2/c1-14(7-23(3,21)20(2)13(16)19-14)12-10(15)4-11(22-12)9-5-17-8-18-6-9/h4-6,8H,3,7H2,1-2H3,(H2,16,19)/t14-,23?/m0/s1
InChIKeyLFHKNIJZPDGKSF-JRQMZCAUSA-N
MW369.90 g/mol
LogP1.97
Rot. Bonds2

About (5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 158484930) has the molecular formula C14H16ClN5OS2 and a molecular weight of 369.90 g/mol. Its IUPAC name is (5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID158484930
Molecular FormulaC14H16ClN5OS2
Molecular Weight369.90 g/mol
Exact Mass369.05
IUPAC Name(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cncnc3)cc2Cl)N=C(N)N1C
InChIInChI=1S/C14H16ClN5OS2/c1-14(7-23(3,21)20(2)13(16)19-14)12-10(15)4-11(22-12)9-5-17-8-18-6-9/h4-6,8H,3,7H2,1-2H3,(H2,16,19)/t14-,23?/m0/s1
InChIKeyLFHKNIJZPDGKSF-JRQMZCAUSA-N
XLogP1.97
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[3-chloro-5-[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158489586
(5S)-5-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352143
(5S)-5-[3-chloro-5-[5-(1-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158489588
(5S)-5-[3-chloro-5-(7-chloro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 157430745
(5S)-5-[3-chloro-5-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 162244481
(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 71532288
(5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352146
(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 161327116
(5S)-5-[3-chloro-5-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222596
(5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158456500
3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine
CID 161327115
(5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 159847116

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 158484930) is (5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2sc(-c3cncnc3)cc2Cl)N=C(N)N1C.
What is the InChIKey of (5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is LFHKNIJZPDGKSF-JRQMZCAUSA-N. The full InChI is InChI=1S/C14H16ClN5OS2/c1-14(7-23(3,21)20(2)13(16)19-14)12-10(15)4-11(22-12)9-5-17-8-18-6-9/h4-6,8H,3,7H2,1-2H3,(H2,16,19)/t14-,23?/m0/s1.
What are the key properties of (5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 369.90 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 158484930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).