ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4350832

Chemical ID:

4350832

Name [?]:

N-(2-bromophenyl)-2-(4-hydroxy-2-isopropylideneaminoimino-5H-thiazol-5-yl)-acetamide

SMILES [?]:

CC(=NN=C1N=C(C(S1)CC(=O)Nc2ccccc2Br)O)C

InChi [?]:

InChI=1/C14H15BrN4O2S/c1-8(2)18-19-14-17-13(21)11(22-14)7-12(20)16-10-6-4-3-5-9(10)15/h3-6,11H,7H2,1-2H3,(H,16,20)(H,17,19,21)

InChi Info:

AuxInfo=1/1/N:1,22,17,16,18,15,10,2,19,14,8,11,7,5,20,13,6,3,4,12,21,9/E:(1,2)/rA:22cCCNNCNCCSCCONCCCCCCBrOC/rB:s1;d2;s3;w4;s5;d6;s7;s5s8;s8;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅BrN₄O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7346
Area:	549.324
Solvation:	-2.99844
Coulombic:	-46.4599

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	5
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	383.265
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.65
LogP (Chemaxon):	2.12

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value