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Chemical ID: 6699840

Chemical ID:

6699840

Name [?]:

2-benzo[1,3]dioxol-5-yl-4,5-dihydro-2H-thiazole-4-carboxylate

SMILES [?]:

c1cc2c(cc1C3[NH2+]C(CS3)C(=O)[O-])OCO2

InChi [?]:

InChI=1/C11H11NO4S/c13-11(14)7-4-17-10(12-7)6-1-2-8-9(3-6)16-5-15-8/h1-3,7,10,12H,4-5H2,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,2,5,10,16,6,9,3,4,7,12,8,13,14,17,15,11/E:(13,14)/rA:17cCCCCCCCN+CCSCOO-OCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s7s10;s9;d12;s12;s4;s15;s3s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁NO₄S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	2

ZAP Information [?]

Total:	-23.344
Area:	413.681
Solvation:	-33.686
Coulombic:	-26.241

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	253.275
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.8
LogP (Chemaxon):	-0.9

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