(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide

C19H20ClN3O3S2 — CID 136699002

IUPAC(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C19H20ClN3O3S2/c1-27-10-9-16(19(24)21-12-13-5-4-6-14(20)11-13)22-18-15-7-2-3-8-17(15)28(25,26)23-18/h2-8,11,16H,9-10,12H2,1H3,(H,21,24)(H,22,23)/t16-/m1/s1
InChIKeyPYULQVLFRZQPJD-MRXNPFEDSA-N
MW437.97 g/mol
LogP2.82
Rot. Bonds7

About (2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide

(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide (PubChem CID 136699002) has the molecular formula C19H20ClN3O3S2 and a molecular weight of 437.97 g/mol. Its IUPAC name is (2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide
PubChem CID136699002
Molecular FormulaC19H20ClN3O3S2
Molecular Weight437.97 g/mol
Exact Mass437.06
IUPAC Name(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C19H20ClN3O3S2/c1-27-10-9-16(19(24)21-12-13-5-4-6-14(20)11-13)22-18-15-7-2-3-8-17(15)28(25,26)23-18/h2-8,11,16H,9-10,12H2,1H3,(H,21,24)(H,22,23)/t16-/m1/s1
InChIKeyPYULQVLFRZQPJD-MRXNPFEDSA-N
XLogP2.82
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide (CID 136699002) is (2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide is CSCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of (2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide?
The InChIKey is PYULQVLFRZQPJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20ClN3O3S2/c1-27-10-9-16(19(24)21-12-13-5-4-6-14(20)11-13)22-18-15-7-2-3-8-17(15)28(25,26)23-18/h2-8,11,16H,9-10,12H2,1H3,(H,21,24)(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide?
(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide has a molecular weight of 437.97 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 136699002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).