N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C20H14ClN3O3S — CID 54697175

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(Nc1nc2c(Cl)cccc2s1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C20H14ClN3O3S/c21-12-7-2-8-13-15(12)22-20(28-13)23-18(26)14-17(25)11-6-1-4-10-5-3-9-24(16(10)11)19(14)27/h1-2,4,6-8,25H,3,5,9H2,(H,22,23,26)
InChIKeyMGRYHQRGXKBQTF-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.17
Rot. Bonds2

About N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54697175) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID54697175
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(Nc1nc2c(Cl)cccc2s1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C20H14ClN3O3S/c21-12-7-2-8-13-15(12)22-20(28-13)23-18(26)14-17(25)11-6-1-4-10-5-3-9-24(16(10)11)19(14)27/h1-2,4,6-8,25H,3,5,9H2,(H,22,23,26)
InChIKeyMGRYHQRGXKBQTF-UHFFFAOYSA-N
XLogP4.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54689215
4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54691459
N-(2-chlorophenyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54710508
4-hydroxy-N-(3-methyl-1,2-thiazol-5-yl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54717841
N-(2-bromophenyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54688570
4-hydroxy-2-oxo-N-pyrazin-2-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54717962
9-hydroxy-N-(1H-imidazol-5-yl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54717950
9-hydroxy-N-(6-methyl-2-pyridinyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54676958
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
4-hydroxy-2-oxo-N'-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbohydrazide
CID 54683849
N-cycloheptyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54695774
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54677990

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54697175) is N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is O=C(Nc1nc2c(Cl)cccc2s1)c1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is MGRYHQRGXKBQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c21-12-7-2-8-13-15(12)22-20(28-13)23-18(26)14-17(25)11-6-1-4-10-5-3-9-24(16(10)11)19(14)27/h1-2,4,6-8,25H,3,5,9H2,(H,22,23,26).
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 411.87 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54697175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).