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

C19H14N4O5S2 — CID 92524971

IUPACN-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\C(=O)NC(=O)C(=O)[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H14N4O5S2/c1-10-6-8-11(9-7-10)30(27,28)23-22-15-14(16(24)18(26)21-17(15)25)19-20-12-4-2-3-5-13(12)29-19/h2-9,14,23H,1H3,(H,21,25,26)/b22-15-/t14-/m0/s1
InChIKeyTUMIOWCOXVEAAH-LWOZTNPUSA-N
MW442.48 g/mol
LogP1.25
Rot. Bonds4

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

N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 92524971) has the molecular formula C19H14N4O5S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID92524971
Molecular FormulaC19H14N4O5S2
Molecular Weight442.48 g/mol
Exact Mass442.04
IUPAC NameN-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\C(=O)NC(=O)C(=O)[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H14N4O5S2/c1-10-6-8-11(9-7-10)30(27,28)23-22-15-14(16(24)18(26)21-17(15)25)19-20-12-4-2-3-5-13(12)29-19/h2-9,14,23H,1H3,(H,21,25,26)/b22-15-/t14-/m0/s1
InChIKeyTUMIOWCOXVEAAH-LWOZTNPUSA-N
XLogP1.25
TPSA134.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.25
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]-2-cyanoacetamide
CID 98388884
(4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione
CID 98388762
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
1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea
CID 98390401
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
CID 23613647
(4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159660
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide
CID 166593581
N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide
CID 175368644
3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one
CID 11633144
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 3992916

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]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide (CID 92524971) is N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\C(=O)NC(=O)C(=O)[C@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is TUMIOWCOXVEAAH-LWOZTNPUSA-N. The full InChI is InChI=1S/C19H14N4O5S2/c1-10-6-8-11(9-7-10)30(27,28)23-22-15-14(16(24)18(26)21-17(15)25)19-20-12-4-2-3-5-13(12)29-19/h2-9,14,23H,1H3,(H,21,25,26)/b22-15-/t14-/m0/s1.
What are the key properties of N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 442.48 g/mol, XLogP of 1.25, 4 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 92524971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).