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Chemical ID: 5639357
Chemical ID:
5639357
Name [?]:
2-chloro-N-(6-methyl-4,5,6,7-tetrahydrobenzothiazol-2-yl)-5-nitro-benzamide
SMILES [?]:
CC1CCc2c(sc(n2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])C1
InChi [?]:
InChI=1/C15H14ClN3O3S/c1-8-2-5-12-13(6-8)23-15(17-12)18-14(20)10-7-9(19(21)22)3-4-11(10)16/h3-4,7-8H,2,5-6H2,1H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,4,23,14,2,15,13,18,5,6,11,8,19,9,10,20,12,21,22,7/E:(21,22)/CRV:19.5/rA:23cCCCCCCSCNNCOCCCCCCClN+OO-C/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s8;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s15;d20;s20;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14ClN3O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.50719 |
Area: | 532.114 |
Solvation: | -8.79565 |
Coulombic: | -35.6369 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.809 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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