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Chemical ID: 5597706

Chemical ID:

5597706

Name [?]:

8-(2-sec-butylaminothiazol-4-yl)-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one

SMILES [?]:

CCC(C)Nc1nc(cs1)c2ccc3c(c2)NC(=O)CO3

InChi [?]:

InChI=1/C15H17N3O2S/c1-3-9(2)16-15-18-12(8-21-15)10-4-5-13-11(6-10)17-14(19)7-20-13/h4-6,8-9H,3,7H2,1-2H3,(H,16,18)(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,4,2,12,13,16,20,9,3,11,15,8,14,18,6,5,17,7,19,21,10/rA:21cCCCCNCNCCSCCCCCCNCOCO/rB:s1;s2;s3;s3;s5;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s15;s17;d18;s18;s14s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇N₃O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	9.49542
Area:	500.077
Solvation:	-3.00651
Coulombic:	-47.4024

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	303.38
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.38
LogP (Chemaxon):	2.97

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