16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

C19H24ClN3O6S — CID 154570543

IUPAC16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESO=C1CN(C(=O)C2CCS(=O)(=O)C2)CCCNC(=O)c2cc(Cl)ccc2OCCN1
InChIInChI=1S/C19H24ClN3O6S/c20-14-2-3-16-15(10-14)18(25)22-5-1-7-23(11-17(24)21-6-8-29-16)19(26)13-4-9-30(27,28)12-13/h2-3,10,13H,1,4-9,11-12H2,(H,21,24)(H,22,25)
InChIKeyPYQOJHOCLVKFFV-UHFFFAOYSA-N
MW457.94 g/mol
LogP0.23
Rot. Bonds1

About 16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (PubChem CID 154570543) has the molecular formula C19H24ClN3O6S and a molecular weight of 457.94 g/mol. Its IUPAC name is 16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.

Molecular Properties

Compound Name16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
PubChem CID154570543
Molecular FormulaC19H24ClN3O6S
Molecular Weight457.94 g/mol
Exact Mass457.11
IUPAC Name16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESO=C1CN(C(=O)C2CCS(=O)(=O)C2)CCCNC(=O)c2cc(Cl)ccc2OCCN1
InChIInChI=1S/C19H24ClN3O6S/c20-14-2-3-16-15(10-14)18(25)22-5-1-7-23(11-17(24)21-6-8-29-16)19(26)13-4-9-30(27,28)12-13/h2-3,10,13H,1,4-9,11-12H2,(H,21,24)(H,22,25)
InChIKeyPYQOJHOCLVKFFV-UHFFFAOYSA-N
XLogP0.23
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The IUPAC name of 16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (CID 154570543) is 16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.
What is the SMILES notation for 16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The canonical SMILES for 16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is O=C1CN(C(=O)C2CCS(=O)(=O)C2)CCCNC(=O)c2cc(Cl)ccc2OCCN1.
What is the InChIKey of 16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The InChIKey is PYQOJHOCLVKFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O6S/c20-14-2-3-16-15(10-14)18(25)22-5-1-7-23(11-17(24)21-6-8-29-16)19(26)13-4-9-30(27,28)12-13/h2-3,10,13H,1,4-9,11-12H2,(H,21,24)(H,22,25).
What are the key properties of 16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione has a molecular weight of 457.94 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is sourced from PubChem (CID 154570543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).