ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6193634

Chemical ID:

6193634

Name [?]:

2-iodo-N-(4-methoxy-3-methyl-benzothiazol-2-ylidene)-benzamide

SMILES [?]:

Cn1c2c(cccc2sc1=NC(=O)c3ccccc3I)OC

InChi [?]:

InChI=1/C16H13IN2O2S/c1-19-14-12(21-2)8-5-9-13(14)22-16(19)18-15(20)10-6-3-4-7-11(10)17/h3-9H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,16,17,6,15,18,5,7,14,19,4,8,3,12,10,20,11,2,13,21,9/rA:22nCNCCCCCCSCNCOCCCCCCIOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃IN₂O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.80952
Area:	500.643
Solvation:	-2.70655
Coulombic:	-33.0731

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	424.257
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.83
LogP (Chemaxon):	5.36

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value