(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide

C19H20ClN3O4S — CID 135936323

IUPAC(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)cc1Cl
InChIInChI=1S/C19H20ClN3O4S/c1-11(2)17(19(24)21-12-8-9-15(27-3)14(20)10-12)22-18-13-6-4-5-7-16(13)28(25,26)23-18/h4-11,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyKZDSHXOQPQZCQN-KRWDZBQOSA-N
MW421.91 g/mol
LogP3.05
Rot. Bonds5

About (2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide

(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide (PubChem CID 135936323) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
PubChem CID135936323
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)cc1Cl
InChIInChI=1S/C19H20ClN3O4S/c1-11(2)17(19(24)21-12-8-9-15(27-3)14(20)10-12)22-18-13-6-4-5-7-16(13)28(25,26)23-18/h4-11,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyKZDSHXOQPQZCQN-KRWDZBQOSA-N
XLogP3.05
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 135931955
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135570408
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135975865
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 135915881
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
(2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 7783028
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135625193
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide
CID 135857752
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide (CID 135936323) is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide is COc1ccc(NC(=O)[C@@H](/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
The InChIKey is KZDSHXOQPQZCQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-11(2)17(19(24)21-12-8-9-15(27-3)14(20)10-12)22-18-13-6-4-5-7-16(13)28(25,26)23-18/h4-11,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide has a molecular weight of 421.91 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide is sourced from PubChem (CID 135936323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).