4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C21H18N4O5S — CID 43984994

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H18N4O5S/c1-2-11-23-16-8-7-15(25(29)30)12-17(16)31-21(23)22-20(28)13-3-5-14(6-4-13)24-18(26)9-10-19(24)27/h3-8,12H,2,9-11H2,1H3/b22-21-
InChIKeyIBKGMCDUHYCRRQ-DQRAZIAOSA-N
MW438.47 g/mol
LogP3.42
Rot. Bonds5

About 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43984994) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43984994
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H18N4O5S/c1-2-11-23-16-8-7-15(25(29)30)12-17(16)31-21(23)22-20(28)13-3-5-14(6-4-13)24-18(26)9-10-19(24)27/h3-8,12H,2,9-11H2,1H3/b22-21-
InChIKeyIBKGMCDUHYCRRQ-DQRAZIAOSA-N
XLogP3.42
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540732
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 43984449
2,4-dimethyl-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985060
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43985054
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750
4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697360
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 40694477
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43984817
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508445
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43984994) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is IBKGMCDUHYCRRQ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-2-11-23-16-8-7-15(25(29)30)12-17(16)31-21(23)22-20(28)13-3-5-14(6-4-13)24-18(26)9-10-19(24)27/h3-8,12H,2,9-11H2,1H3/b22-21-.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 438.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43984994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).