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Chemical ID: 6276673

C#CCn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])S(=O)(=O)N

Chemical ID:

6276673

Name [?]:

2-chloro-5-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-benzothiazol-2-ylidene)-benzamide

SMILES [?]:

C#CCn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])S(=O)(=O)N

InChi [?]:

InChI=1/C17H11ClN4O5S2/c1-2-7-21-14-6-4-11(29(19,26)27)9-15(14)28-17(21)20-16(23)12-8-10(22(24)25)3-5-13(12)18/h1,3-6,8-9H,7H2,(H2,19,26,27)

InChi Info:

AuxInfo=1/1/N:1,2,19,7,20,6,3,17,9,18,8,16,21,5,10,14,12,22,29,13,4,23,15,24,25,27,28,11,26/E:(24,25)(26,27)/CRV:22.5,29.6/rA:29nCCCNCCCCCCSCNCOCCCCCCClN+OO-SOON/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s18;d23;s23;s8;d26;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₁ClN₄O₅S₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.12881
Area:	609.139
Solvation:	-10.0997
Coulombic:	-49.4454

Bond Count [?]

All:	31
Single:	19
Double:	11
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	450.878
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.96
LogP (Chemaxon):	4.0

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