ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7290629

Chemical ID:

7290629

Name [?]:

5-amino-4-benzothiazol-2-yl-1-[2-(2-hydroxyethoxy)ethyl]-2H-pyrrol-3-one

SMILES [?]:

c1ccc2c(c1)nc(s2)C3=C(N(CC3=O)CCOCCO)N

InChi [?]:

InChI=1/C15H17N3O3S/c16-14-13(11(20)9-18(14)5-7-21-8-6-19)15-17-10-3-1-2-4-12(10)22-15/h1-4,19H,5-9,16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,16,20,17,19,13,5,14,4,10,11,8,22,7,12,21,15,18,9/rA:22cCCCCCCNCSCCNCCOCCOCCON/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s11;s12;s10s13;d14;s12;s16;s17;s18;s19;s20;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇N₃O₃S
All Atoms:	39
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	7.49087
Area:	521.091
Solvation:	-5.53642
Coulombic:	-60.8736

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	319.38
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	0.32
LogP (Chemaxon):	1.65

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