(5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

C19H22ClN3O5S2 — CID 52936500

IUPAC(5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILESCOc1cc(O)c2c(c1Cl)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2
InChIInChI=1S/C19H22ClN3O5S2/c1-10-21-18(28-23-10)12-9-30-8-11-13(24)7-14(26-2)17(20)16(11)19(25)27-6-4-3-5-15(29)22-12/h7,12,24H,3-6,8-9H2,1-2H3,(H,22,29)/t12-/m0/s1
InChIKeyUCRKWUUQFYTWLX-LBPRGKRZSA-N
MW471.99 g/mol
LogP3.98
Rot. Bonds2

About (5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

(5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one (PubChem CID 52936500) has the molecular formula C19H22ClN3O5S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is (5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one.

Molecular Properties

Compound Name(5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
PubChem CID52936500
Molecular FormulaC19H22ClN3O5S2
Molecular Weight471.99 g/mol
Exact Mass471.07
IUPAC Name(5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILESCOc1cc(O)c2c(c1Cl)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2
InChIInChI=1S/C19H22ClN3O5S2/c1-10-21-18(28-23-10)12-9-30-8-11-13(24)7-14(26-2)17(20)16(11)19(25)27-6-4-3-5-15(29)22-12/h7,12,24H,3-6,8-9H2,1-2H3,(H,22,29)/t12-/m0/s1
InChIKeyUCRKWUUQFYTWLX-LBPRGKRZSA-N
XLogP3.98
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?
The IUPAC name of (5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one (CID 52936500) is (5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one.
What is the SMILES notation for (5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?
The canonical SMILES for (5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one is COc1cc(O)c2c(c1Cl)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2.
What is the InChIKey of (5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?
The InChIKey is UCRKWUUQFYTWLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22ClN3O5S2/c1-10-21-18(28-23-10)12-9-30-8-11-13(24)7-14(26-2)17(20)16(11)19(25)27-6-4-3-5-15(29)22-12/h7,12,24H,3-6,8-9H2,1-2H3,(H,22,29)/t12-/m0/s1.
What are the key properties of (5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?
(5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one has a molecular weight of 471.99 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one is sourced from PubChem (CID 52936500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).