4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C21H18N4O6S2 — CID 4149283

IUPAC4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H18N4O6S2/c1-2-9-24-18-8-5-16(25(27)28)14-19(18)32-21(24)22-20(26)15-3-6-17(7-4-15)33(29,30)23-10-12-31-13-11-23/h1,3-8,14H,9-13H2/b22-21-
InChIKeyPKCTWLMNNMXOBF-DQRAZIAOSA-N
MW486.53 g/mol
LogP2.01
Rot. Bonds5

About 4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4149283) has the molecular formula C21H18N4O6S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4149283
Molecular FormulaC21H18N4O6S2
Molecular Weight486.53 g/mol
Exact Mass486.07
IUPAC Name4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H18N4O6S2/c1-2-9-24-18-8-5-16(25(27)28)14-19(18)32-21(24)22-20(26)15-3-6-17(7-4-15)33(29,30)23-10-12-31-13-11-23/h1,3-8,14H,9-13H2/b22-21-
InChIKeyPKCTWLMNNMXOBF-DQRAZIAOSA-N
XLogP2.01
TPSA124.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4688048
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2057537
methyl 3-prop-2-ynyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5070496
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4283084
ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851576
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2152586
4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006561
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5075459
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
3,4-dimethoxy-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4192810

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4149283) is 4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is PKCTWLMNNMXOBF-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H18N4O6S2/c1-2-9-24-18-8-5-16(25(27)28)14-19(18)32-21(24)22-20(26)15-3-6-17(7-4-15)33(29,30)23-10-12-31-13-11-23/h1,3-8,14H,9-13H2/b22-21-.
What are the key properties of 4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 486.53 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4149283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).