(3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C20H18N4O5S — CID 118592027

IUPAC(3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC[C@@H]1CCO[C@H]2Cn3cc(C(=O)Nc4nc5ccccc5s4)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C20H18N4O5S/c1-10-6-7-29-14-9-23-8-11(16(25)17(26)15(23)19(28)24(10)14)18(27)22-20-21-12-4-2-3-5-13(12)30-20/h2-5,8,10,14,26H,6-7,9H2,1H3,(H,21,22,27)/t10-,14+/m1/s1
InChIKeyGMNVAMOIBIMYST-YGRLFVJLSA-N
MW426.45 g/mol
LogP2.01
Rot. Bonds2

About (3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 118592027) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is (3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID118592027
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name(3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC[C@@H]1CCO[C@H]2Cn3cc(C(=O)Nc4nc5ccccc5s4)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C20H18N4O5S/c1-10-6-7-29-14-9-23-8-11(16(25)17(26)15(23)19(28)24(10)14)18(27)22-20-21-12-4-2-3-5-13(12)30-20/h2-5,8,10,14,26H,6-7,9H2,1H3,(H,21,22,27)/t10-,14+/m1/s1
InChIKeyGMNVAMOIBIMYST-YGRLFVJLSA-N
XLogP2.01
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 118592027) is (3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is C[C@@H]1CCO[C@H]2Cn3cc(C(=O)Nc4nc5ccccc5s4)c(=O)c(O)c3C(=O)N12.
What is the InChIKey of (3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is GMNVAMOIBIMYST-YGRLFVJLSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-10-6-7-29-14-9-23-8-11(16(25)17(26)15(23)19(28)24(10)14)18(27)22-20-21-12-4-2-3-5-13(12)30-20/h2-5,8,10,14,26H,6-7,9H2,1H3,(H,21,22,27)/t10-,14+/m1/s1.
What are the key properties of (3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 118592027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).