N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide

C19H14ClN5OS3 — CID 2200350

IUPACN-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2sc3c(c12)CCC3)Nc1nsc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H14ClN5OS3/c20-11-6-4-10(5-7-11)16-24-19(25-29-16)23-14(26)8-27-17-15-12-2-1-3-13(12)28-18(15)22-9-21-17/h4-7,9H,1-3,8H2,(H,23,25,26)
InChIKeyCZXRZXKCUOAUOQ-UHFFFAOYSA-N
MW460.01 g/mol
LogP5.08
Rot. Bonds5

About N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide

N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide (PubChem CID 2200350) has the molecular formula C19H14ClN5OS3 and a molecular weight of 460.01 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
PubChem CID2200350
Molecular FormulaC19H14ClN5OS3
Molecular Weight460.01 g/mol
Exact Mass459.00
IUPAC NameN-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2sc3c(c12)CCC3)Nc1nsc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H14ClN5OS3/c20-11-6-4-10(5-7-11)16-24-19(25-29-16)23-14(26)8-27-17-15-12-2-1-3-13(12)28-18(15)22-9-21-17/h4-7,9H,1-3,8H2,(H,23,25,26)
InChIKeyCZXRZXKCUOAUOQ-UHFFFAOYSA-N
XLogP5.08
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.01
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide (CID 2200350) is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1nsc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The InChIKey is CZXRZXKCUOAUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5OS3/c20-11-6-4-10(5-7-11)16-24-19(25-29-16)23-14(26)8-27-17-15-12-2-1-3-13(12)28-18(15)22-9-21-17/h4-7,9H,1-3,8H2,(H,23,25,26).
What are the key properties of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide has a molecular weight of 460.01 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is sourced from PubChem (CID 2200350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).