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Chemical ID: 7970768
Chemical ID:
7970768
Name [?]:
2-(2-isopropylphenyl)amino-4-methyl-thiazole-5-carboxylic acid
SMILES [?]:
Cc1c(sc(n1)Nc2ccccc2C(C)C)C(=O)O
InChi [?]:
InChI=1/C14H16N2O2S/c1-8(2)10-6-4-5-7-11(10)16-14-15-9(3)12(19-14)13(17)18/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:15,16,1,11,10,12,9,14,2,13,8,3,17,5,6,7,18,19,4/E:(1,2)(17,18)/rA:19nCCCSCNNCCCCCCCCCCOO/rB:s1;d2;s3;s4;s2d5;s5;s7;s8;d9;s10;d11;d8s12;s13;s14;s14;s3;d17;s17;/rC:-1.155,1.4255,.1883;-1.2122,-.0776,.2804;-1.9709,-.823,-.6127;-1.6489,-2.4767,-.0165;-.5933,-2.0448,1.2928;-.5453,-.7237,1.2;.0403,-2.8696,2.1983;-.0258,-4.2574,2.0447;-.0125,-4.8187,.7739;-.0774,-6.19,.6258;-.1556,-7.0046,1.7408;-.1691,-6.4493,3.007;-.0991,-5.0787,3.1624;-.1139,-4.4743,4.5429;-1.3548,-4.956,5.2972;1.1432,-4.9046,5.3015;-2.7771,-.3918,-1.696;-2.8725,.7947,-1.9488;-3.4387,-1.2971,-2.4469;
Chemical Details
Atom Count
Formula: | C14H16N2O2S |
All Atoms: | 35 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.71604 |
Area: | 463.684 |
Solvation: | -1.87607 |
Coulombic: | -45.8467 |
Bond Count [?]
All: | 36 |
Single: | 30 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 276.355 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.75 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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