(3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile

C22H19ClN4S2 — CID 102260228

IUPAC(3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile
SMILES[H]/N=C1\N(C(C)(C)C)C(=S)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1nc2ccccc2s1
InChIInChI=1S/C22H19ClN4S2/c1-21(2,3)27-18(28)17(13-7-6-8-14(23)11-13)22(12-24,19(27)25)20-26-15-9-4-5-10-16(15)29-20/h4-11,17,25H,1-3H3/b25-19-/t17-,22+/m0/s1
InChIKeyKJGRMGKNDYWRQU-DAMINXDGSA-N
MW439.01 g/mol
LogP5.91
Rot. Bonds2

About (3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile

(3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile (PubChem CID 102260228) has the molecular formula C22H19ClN4S2 and a molecular weight of 439.01 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile
PubChem CID102260228
Molecular FormulaC22H19ClN4S2
Molecular Weight439.01 g/mol
Exact Mass438.07
IUPAC Name(3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile
SMILES[H]/N=C1\N(C(C)(C)C)C(=S)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1nc2ccccc2s1
InChIInChI=1S/C22H19ClN4S2/c1-21(2,3)27-18(28)17(13-7-6-8-14(23)11-13)22(12-24,19(27)25)20-26-15-9-4-5-10-16(15)29-20/h4-11,17,25H,1-3H3/b25-19-/t17-,22+/m0/s1
InChIKeyKJGRMGKNDYWRQU-DAMINXDGSA-N
XLogP5.91
TPSA63.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.01
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile
CID 102437419
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807802
(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile
CID 24773509
2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol
CID 177341624
N-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-methylpropanamide
CID 110439547
(1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile
CID 24773506
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
CID 63538431
phenothiazin-1-imine
CID 86103988
2-[1-(trifluoromethyl)cyclopropyl]-1,3-benzothiazole
CID 166636791
2-[1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)ethenyl]-1,3-benzothiazole
CID 4658351

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile (CID 102260228) is (3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile is [H]/N=C1\N(C(C)(C)C)C(=S)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1nc2ccccc2s1.
What is the InChIKey of (3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile?
The InChIKey is KJGRMGKNDYWRQU-DAMINXDGSA-N. The full InChI is InChI=1S/C22H19ClN4S2/c1-21(2,3)27-18(28)17(13-7-6-8-14(23)11-13)22(12-24,19(27)25)20-26-15-9-4-5-10-16(15)29-20/h4-11,17,25H,1-3H3/b25-19-/t17-,22+/m0/s1.
What are the key properties of (3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile?
(3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile has a molecular weight of 439.01 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,3-benzothiazol-2-yl)-1-tert-butyl-4-(3-chlorophenyl)-2-imino-5-sulfanylidenepyrrolidine-3-carbonitrile is sourced from PubChem (CID 102260228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).