(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane

C29H39N5O5S — CID 143073719

IUPAC(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane
SMILESCCCCCC(C)C.CC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC)C(=O)c1nc2ncccc2o1
InChIInChI=1S/C21H21N5O5S.C8H18/c1-3-13(17(27)21-25-19-15(31-21)9-7-11-22-19)24-20(28)14(4-2)23-18-12-8-5-6-10-16(12)32(29,30)26-18;1-4-5-6-7-8(2)3/h5-11,13-14H,3-4H2,1-2H3,(H,23,26)(H,24,28);8H,4-7H2,1-3H3/t13-,14-;/m0./s1
InChIKeyXEIGILOUTLMZFK-IODNYQNNSA-N
MW569.73 g/mol
LogP5.04
Rot. Bonds11

About (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane (PubChem CID 143073719) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane
PubChem CID143073719
Molecular FormulaC29H39N5O5S
Molecular Weight569.73 g/mol
Exact Mass569.27
IUPAC Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane
SMILESCCCCCC(C)C.CC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC)C(=O)c1nc2ncccc2o1
InChIInChI=1S/C21H21N5O5S.C8H18/c1-3-13(17(27)21-25-19-15(31-21)9-7-11-22-19)24-20(28)14(4-2)23-18-12-8-5-6-10-16(12)32(29,30)26-18;1-4-5-6-7-8(2)3/h5-11,13-14H,3-4H2,1-2H3,(H,23,26)(H,24,28);8H,4-7H2,1-3H3/t13-,14-;/m0./s1
InChIKeyXEIGILOUTLMZFK-IODNYQNNSA-N
XLogP5.04
TPSA143.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane (CID 143073719) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane is CCCCCC(C)C.CC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC)C(=O)c1nc2ncccc2o1.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane?
The InChIKey is XEIGILOUTLMZFK-IODNYQNNSA-N. The full InChI is InChI=1S/C21H21N5O5S.C8H18/c1-3-13(17(27)21-25-19-15(31-21)9-7-11-22-19)24-20(28)14(4-2)23-18-12-8-5-6-10-16(12)32(29,30)26-18;1-4-5-6-7-8(2)3/h5-11,13-14H,3-4H2,1-2H3,(H,23,26)(H,24,28);8H,4-7H2,1-3H3/t13-,14-;/m0./s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane?
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane has a molecular weight of 569.73 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;2-methylheptane is sourced from PubChem (CID 143073719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).