(2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide

C17H15Cl2N3O3S — CID 100804759

IUPAC(2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide
SMILESCOc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc2sc(N)nc12
InChIInChI=1S/C17H15Cl2N3O3S/c1-8(25-12-4-3-9(18)5-11(12)19)16(23)21-10-6-13(24-2)15-14(7-10)26-17(20)22-15/h3-8H,1-2H3,(H2,20,22)(H,21,23)/t8-/m0/s1
InChIKeyHKXACMWYECUEAK-QMMMGPOBSA-N
MW412.30 g/mol
LogP4.60
Rot. Bonds5

About (2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide

(2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 100804759) has the molecular formula C17H15Cl2N3O3S and a molecular weight of 412.30 g/mol. Its IUPAC name is (2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide
PubChem CID100804759
Molecular FormulaC17H15Cl2N3O3S
Molecular Weight412.30 g/mol
Exact Mass411.02
IUPAC Name(2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide
SMILESCOc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc2sc(N)nc12
InChIInChI=1S/C17H15Cl2N3O3S/c1-8(25-12-4-3-9(18)5-11(12)19)16(23)21-10-6-13(24-2)15-14(7-10)26-17(20)22-15/h3-8H,1-2H3,(H2,20,22)(H,21,23)/t8-/m0/s1
InChIKeyHKXACMWYECUEAK-QMMMGPOBSA-N
XLogP4.60
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide
CID 99966912
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methoxyphenyl)propanamide
CID 697237
(2R)-N-(3-amino-4-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 28867630
(2S)-N-(3-amino-4-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 28867631
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
(2R)-N-[4-(carbamothioylamino)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 40652778
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 2215184
N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 50880791
(2S)-2-(2,4-dichlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 909534
(2R)-2-(2,4-dichlorophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 1335441
methyl 4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoate
CID 1010111

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of (2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide (CID 100804759) is (2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for (2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide is COc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc2sc(N)nc12.
What is the InChIKey of (2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is HKXACMWYECUEAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3S/c1-8(25-12-4-3-9(18)5-11(12)19)16(23)21-10-6-13(24-2)15-14(7-10)26-17(20)22-15/h3-8H,1-2H3,(H2,20,22)(H,21,23)/t8-/m0/s1.
What are the key properties of (2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide?
(2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 412.30 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 100804759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).