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Chemical ID: 4249785

Chemical ID:

4249785

Name [?]:

3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,6-diazabicyclo[5.4.0]undeca-2,8,10,12-tetraen-5-one

SMILES [?]:

Cc1nnc(s1)SC2C(=Nc3ccccc3NC2=O)C

InChi [?]:

InChI=1/C13H12N4OS2/c1-7-11(20-13-17-16-8(2)19-13)12(18)15-10-6-4-3-5-9(10)14-7/h3-6,11H,1-2H3,(H,15,18)

InChi Info:

AuxInfo=1/1/N:20,1,13,14,12,15,9,2,11,16,8,18,5,10,17,3,4,19,6,7/rA:20cCCNNCSSCCNCCCCCCNCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s16;s8s17;d18;s9;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂N₄OS₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	9.2114
Area:	467.295
Solvation:	-2.47097
Coulombic:	-30.4811

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	304.393
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.44
LogP (Chemaxon):	2.68

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value