ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7128681

Chemical ID:

7128681

Name [?]:

3-methyl-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)benzofuran-2-carboxamide

SMILES [?]:

Cc1c2ccccc2oc1C(=O)Nc3nc4c(s3)CCCC4

InChi [?]:

InChI=1/C17H16N2O2S/c1-10-11-6-2-4-8-13(11)21-15(10)16(20)19-17-18-12-7-3-5-9-14(12)22-17/h2,4,6,8H,3,5,7,9H2,1H3,(H,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,5,21,6,20,4,22,7,19,2,3,16,8,17,10,11,14,15,13,12,9,18/rA:22nCCCCCCCCOCCONCNCCSCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;s16s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₂S
All Atoms:	38
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1532
Area:	497.101
Solvation:	-2.27435
Coulombic:	-36.8459

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	312.387
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.33
LogP (Chemaxon):	3.93

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