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Chemical ID: 5280527

COc1cc(ccc1OC(=O)c2cccs2)C=NNC(=O)C(=O)Nc3ccccc3Cl

Chemical ID:

5280527

Name [?]:

[4-[[(2-chlorophenyl)carbamoylformyl]aminoiminomethyl]-2-methoxy-phenyl] thiophene-2-carboxylate

SMILES [?]:

COc1cc(ccc1OC(=O)c2cccs2)C=NNC(=O)C(=O)Nc3ccccc3Cl

InChi [?]:

InChI=1/C21H16ClN3O5S/c1-29-17-11-13(8-9-16(17)30-21(28)18-7-4-10-31-18)12-23-25-20(27)19(26)24-15-6-3-2-5-14(15)22/h2-12H,1H3,(H,24,26)(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,28,27,14,29,26,13,6,7,15,4,17,5,30,25,8,3,12,22,20,10,31,18,24,19,23,21,11,2,9,16/rA:31nCOCCCCCCOCOCCCCSCNNCOCONCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;d12;s13;d14;s12s15;s5;w17;s18;s19;d20;s20;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆ClN₃O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8272
Area:	681.831
Solvation:	-5.21853
Coulombic:	-72.7246

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	457.888
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.82
LogP (Chemaxon):	3.24

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