(5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C18H17ClN4O3S2 — CID 74221827

IUPAC(5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccc(-c4ncco4)cc3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H17ClN4O3S2/c1-18(10-28(24,25)23(2)17(20)22-18)15-13(19)9-14(27-15)11-3-5-12(6-4-11)16-21-7-8-26-16/h3-9H,10H2,1-2H3,(H2,20,22)/t18-/m0/s1
InChIKeyRBCPBLRUOYOEQG-SFHVURJKSA-N
MW436.95 g/mol
LogP3.53
Rot. Bonds3

About (5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74221827) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74221827
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC Name(5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccc(-c4ncco4)cc3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H17ClN4O3S2/c1-18(10-28(24,25)23(2)17(20)22-18)15-13(19)9-14(27-15)11-3-5-12(6-4-11)16-21-7-8-26-16/h3-9H,10H2,1-2H3,(H2,20,22)/t18-/m0/s1
InChIKeyRBCPBLRUOYOEQG-SFHVURJKSA-N
XLogP3.53
TPSA101.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74221827) is (5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3ccc(-c4ncco4)cc3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is RBCPBLRUOYOEQG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c1-18(10-28(24,25)23(2)17(20)22-18)15-13(19)9-14(27-15)11-3-5-12(6-4-11)16-21-7-8-26-16/h3-9H,10H2,1-2H3,(H2,20,22)/t18-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 436.95 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-[4-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74221827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).