N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

C23H19N3O3S — CID 2151373

IUPACN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H19N3O3S/c1-4-11-25-18-13-14(2)12-15(3)21(18)30-23(25)24-22(29)16-5-7-17(8-6-16)26-19(27)9-10-20(26)28/h1,5-8,12-13H,9-11H2,2-3H3/b24-23-
InChIKeyCWBDQTAHZAARNB-VHXPQNKSSA-N
MW417.49 g/mol
LogP3.35
Rot. Bonds3

About N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 2151373) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID2151373
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H19N3O3S/c1-4-11-25-18-13-14(2)12-15(3)21(18)30-23(25)24-22(29)16-5-7-17(8-6-16)26-19(27)9-10-20(26)28/h1,5-8,12-13H,9-11H2,2-3H3/b24-23-
InChIKeyCWBDQTAHZAARNB-VHXPQNKSSA-N
XLogP3.35
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 2151373) is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide is C#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is CWBDQTAHZAARNB-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-4-11-25-18-13-14(2)12-15(3)21(18)30-23(25)24-22(29)16-5-7-17(8-6-16)26-19(27)9-10-20(26)28/h1,5-8,12-13H,9-11H2,2-3H3/b24-23-.
What are the key properties of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 417.49 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 2151373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).