4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one

C13H12ClN3OS — CID 136815314

IUPAC4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1CCCl
InChIInChI=1S/C13H12ClN3OS/c14-5-6-17-11(18)7-8(12(17)15)13-16-9-3-1-2-4-10(9)19-13/h1-4,15-16H,5-7H2/b13-8?,15-12-
InChIKeySIXXKNDTBVZJBU-NIEATAECSA-N
MW293.78 g/mol
LogP2.86
Rot. Bonds2

About 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one

4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one (PubChem CID 136815314) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one
PubChem CID136815314
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1CCCl
InChIInChI=1S/C13H12ClN3OS/c14-5-6-17-11(18)7-8(12(17)15)13-16-9-3-1-2-4-10(9)19-13/h1-4,15-16H,5-7H2/b13-8?,15-12-
InChIKeySIXXKNDTBVZJBU-NIEATAECSA-N
XLogP2.86
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one
CID 135892292
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one
CID 135543863
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-cyclopropyl-5-iminopyrrolidin-2-one
CID 135916109
4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one
CID 135449829
4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
CID 135508308
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one
CID 137273877
(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one
CID 135794865
(3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one
CID 135777305
1-(2-chloroethyl)-3,4-dihydroquinolin-2-one
CID 12992360
copper;10H-phenothiazine;hydrochloride
CID 70634229
(4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-naphthalen-1-ylpyrrolidin-2-one
CID 135753632
3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one
CID 13154638

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one?
The IUPAC name of 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one (CID 136815314) is 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one is [H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1CCCl.
What is the InChIKey of 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one?
The InChIKey is SIXXKNDTBVZJBU-NIEATAECSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c14-5-6-17-11(18)7-8(12(17)15)13-16-9-3-1-2-4-10(9)19-13/h1-4,15-16H,5-7H2/b13-8?,15-12-.
What are the key properties of 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one?
4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one has a molecular weight of 293.78 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 136815314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).