N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide

C15H9N5O4S — CID 98388884

IUPACN-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=C1\C(=O)NC(=O)C(=O)[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C15H9N5O4S/c16-6-5-9(21)19-20-11-10(12(22)14(24)18-13(11)23)15-17-7-3-1-2-4-8(7)25-15/h1-4,10H,5H2,(H,19,21)(H,18,23,24)/b20-11-/t10-/m0/s1
InChIKeyRQLZOGZUNJPJSN-XLUTVVKMSA-N
MW355.34 g/mol
LogP-0.01
Rot. Bonds3

About N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide

N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide (PubChem CID 98388884) has the molecular formula C15H9N5O4S and a molecular weight of 355.34 g/mol. Its IUPAC name is N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
PubChem CID98388884
Molecular FormulaC15H9N5O4S
Molecular Weight355.34 g/mol
Exact Mass355.04
IUPAC NameN-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=C1\C(=O)NC(=O)C(=O)[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C15H9N5O4S/c16-6-5-9(21)19-20-11-10(12(22)14(24)18-13(11)23)15-17-7-3-1-2-4-8(7)25-15/h1-4,10H,5H2,(H,19,21)(H,18,23,24)/b20-11-/t10-/m0/s1
InChIKeyRQLZOGZUNJPJSN-XLUTVVKMSA-N
XLogP-0.01
TPSA141.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide
CID 92524971
1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea
CID 98390401
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea
CID 98553815
N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
CID 5387384
N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide
CID 168524356
2-cyano-N-[3-[(2-cyanoacetyl)amino]quinoxalin-2-yl]acetamide
CID 162786879
2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione
CID 3124710
N-[1-(1H-benzimidazol-2-yl)ethylideneamino]-2-cyanoacetamide
CID 137304921
(4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione
CID 98388762
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate
CID 54498208

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide?
The IUPAC name of N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide (CID 98388884) is N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide.
What is the SMILES notation for N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide?
The canonical SMILES for N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide is N#CCC(=O)N/N=C1\C(=O)NC(=O)C(=O)[C@H]1c1nc2ccccc2s1.
What is the InChIKey of N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide?
The InChIKey is RQLZOGZUNJPJSN-XLUTVVKMSA-N. The full InChI is InChI=1S/C15H9N5O4S/c16-6-5-9(21)19-20-11-10(12(22)14(24)18-13(11)23)15-17-7-3-1-2-4-8(7)25-15/h1-4,10H,5H2,(H,19,21)(H,18,23,24)/b20-11-/t10-/m0/s1.
What are the key properties of N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide?
N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide has a molecular weight of 355.34 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide is sourced from PubChem (CID 98388884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).