N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C16H12ClN3O3S — CID 5235698

IUPACN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESC#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(Cl)ccc21
InChIInChI=1S/C16H12ClN3O3S/c1-2-7-19-11-4-3-10(17)8-12(11)24-16(19)18-13(21)9-20-14(22)5-6-15(20)23/h1,3-4,8H,5-7,9H2/b18-16-
InChIKeyAONXYKCHLCZQBB-VLGSPTGOSA-N
MW361.81 g/mol
LogP1.57
Rot. Bonds3

About N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 5235698) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID5235698
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC NameN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESC#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(Cl)ccc21
InChIInChI=1S/C16H12ClN3O3S/c1-2-7-19-11-4-3-10(17)8-12(11)24-16(19)18-13(21)9-20-14(22)5-6-15(20)23/h1,3-4,8H,5-7,9H2/b18-16-
InChIKeyAONXYKCHLCZQBB-VLGSPTGOSA-N
XLogP1.57
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 51.57
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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Related Compounds

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41124552
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 3598018
2-(2,5-dioxopyrrolidin-1-yl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40508795
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5084826
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-chlorobenzamide
CID 4195054
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3293382
2-(2,4-dichlorophenoxy)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3378240
2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540673
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 4146166
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide
CID 4615242
1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924819
methyl 2-[[2-[2-[(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4127483

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 5235698) is N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide is C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is AONXYKCHLCZQBB-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c1-2-7-19-11-4-3-10(17)8-12(11)24-16(19)18-13(21)9-20-14(22)5-6-15(20)23/h1,3-4,8H,5-7,9H2/b18-16-.
What are the key properties of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 361.81 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 5235698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).