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Chemical ID: 6772331

Cc1ccc(cc1Cl)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)Nc4ccc5c(c4)OCO5)C

Chemical ID:

6772331

Name [?]:

N-benzo[1,3]dioxol-5-yl-4-[(3-chloro-4-methyl-phenyl)carbamoylmethyl]-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxamide

SMILES [?]:

Cc1ccc(cc1Cl)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)Nc4ccc5c(c4)OCO5)C

InChi [?]:

InChI=1/C24H19ClN4O5S/c1-12-3-4-14(7-16(12)25)27-19(30)9-29-10-26-23-20(24(29)32)13(2)21(35-23)22(31)28-15-5-6-17-18(8-15)34-11-33-17/h3-8,10H,9,11H2,1-2H3,(H,27,30)(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,35,3,4,27,28,6,31,12,14,33,2,20,5,26,7,29,30,10,17,21,23,16,18,8,15,9,25,13,11,24,19,34,32,22/rA:35nCCCCCCCClNCOCNCNCCCOCCSCONCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;d23;s23;s25;s26;d27;s28;d29;d26s30;s30;s32;s29s33;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉ClN₄O₅S
All Atoms:	54
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.259
Area:	721.342
Solvation:	-5.77454
Coulombic:	-78.9073

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	510.95
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.24
LogP (Chemaxon):	3.98

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value