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Chemical ID: 6277504

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccccc3I)C(=O)OC

Chemical ID:

6277504

Name [?]:

methyl 2-(2-iodobenzoyl)imino-3-(methoxycarbonylmethyl)benzothiazole-6-carboxylate

SMILES [?]:

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccccc3I)C(=O)OC

InChi [?]:

InChI=1/C19H15IN2O5S/c1-26-16(23)10-22-14-8-7-11(18(25)27-2)9-15(14)28-19(22)21-17(24)12-5-3-4-6-13(12)20/h3-9H,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,28,20,21,19,22,9,8,11,5,10,18,23,7,12,3,16,25,14,24,15,6,4,17,26,2,27,13/rA:28nCOCOCNCCCCCCSCNCOCCCCCCICOOC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s10;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅IN₂O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4386
Area:	586.629
Solvation:	-4.22716
Coulombic:	-61.8888

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	510.303
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.55
LogP (Chemaxon):	4.73

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

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

Chemical Mix	Source	External ID	Descriptor	Value