ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6000932

Chemical ID:

6000932

Name [?]:

ethyl 4-[2-methoxyethyl-[(4-methylthiazol-2-yl)carbamoylmethyl]amino]-4-oxo-butanoate

SMILES [?]:

CCOC(=O)CCC(=O)N(CCOC)CC(=O)Nc1nc(cs1)C

InChi [?]:

InChI=1/C15H23N3O5S/c1-4-23-14(21)6-5-13(20)18(7-8-22-3)9-12(19)17-15-16-11(2)10-24-15/h10H,4-9H2,1-3H3,(H,16,17,19)

InChi Info:

AuxInfo=1/1/N:1,24,14,2,7,6,11,12,15,22,21,16,8,4,19,20,18,10,17,9,5,13,3,23/rA:24nCCOCOCCCONCCOCCCONCNCCSC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;s12;s13;s10;s15;d16;s16;s18;d19;s20;d21;s19s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₃N₃O₅S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.15179
Area:	604.892
Solvation:	-5.97052
Coulombic:	-64.8241

Bond Count [?]

All:	24
Single:	19
Double:	5
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	357.426
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	-0.36
LogP (Chemaxon):	-0.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value