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

C21H18N6O4S — CID 98553815

IUPAC1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea
SMILESCc1ccc(C)c(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)/C(=N/NC(=O)NN)C2=O)c1
InChIInChI=1S/C21H18N6O4S/c1-10-7-8-11(2)13(9-10)27-19(29)16(25-26-21(31)24-22)15(17(28)20(27)30)18-23-12-5-3-4-6-14(12)32-18/h3-9,15H,22H2,1-2H3,(H2,24,26,31)/b25-16-/t15-/m0/s1
InChIKeyZNYHPZWSURWMDY-CRAHXNDLSA-N
MW450.48 g/mol
LogP1.67
Rot. Bonds3

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

1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea (PubChem CID 98553815) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea.

Molecular Properties

Compound Name1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea
PubChem CID98553815
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea
SMILESCc1ccc(C)c(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)/C(=N/NC(=O)NN)C2=O)c1
InChIInChI=1S/C21H18N6O4S/c1-10-7-8-11(2)13(9-10)27-19(29)16(25-26-21(31)24-22)15(17(28)20(27)30)18-23-12-5-3-4-6-14(12)32-18/h3-9,15H,22H2,1-2H3,(H2,24,26,31)/b25-16-/t15-/m0/s1
InChIKeyZNYHPZWSURWMDY-CRAHXNDLSA-N
XLogP1.67
TPSA146.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione
CID 98388762
1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea
CID 98390401
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
CID 98388884
N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide
CID 92524971
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 51531972
N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 34253950
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7435567
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 18270059
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 46561434
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9135155

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea?
The IUPAC name of 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) is 1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea.
What is the SMILES notation for 1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea?
The canonical SMILES for 1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea is Cc1ccc(C)c(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)/C(=N/NC(=O)NN)C2=O)c1.
What is the InChIKey of 1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea?
The InChIKey is ZNYHPZWSURWMDY-CRAHXNDLSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-10-7-8-11(2)13(9-10)27-19(29)16(25-26-21(31)24-22)15(17(28)20(27)30)18-23-12-5-3-4-6-14(12)32-18/h3-9,15H,22H2,1-2H3,(H2,24,26,31)/b25-16-/t15-/m0/s1.
What are the key properties of 1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea?
1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea has a molecular weight of 450.48 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea is sourced from PubChem (CID 98553815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).