(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide

C22H21N3O3S2 — CID 24747482

IUPAC(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
SMILESC=C1CCN([C@@H](Cc2ccccc2)C(=O)Nc2nccs2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C22H21N3O3S2/c1-16-11-13-25(30(27,28)20-10-6-5-9-18(16)20)19(15-17-7-3-2-4-8-17)21(26)24-22-23-12-14-29-22/h2-10,12,14,19H,1,11,13,15H2,(H,23,24,26)/t19-/m0/s1
InChIKeyCSJBTGJGWSPGCZ-IBGZPJMESA-N
MW439.56 g/mol
LogP3.80
Rot. Bonds5

About (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 24747482) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID24747482
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
SMILESC=C1CCN([C@@H](Cc2ccccc2)C(=O)Nc2nccs2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C22H21N3O3S2/c1-16-11-13-25(30(27,28)20-10-6-5-9-18(16)20)19(15-17-7-3-2-4-8-17)21(26)24-22-23-12-14-29-22/h2-10,12,14,19H,1,11,13,15H2,(H,23,24,26)/t19-/m0/s1
InChIKeyCSJBTGJGWSPGCZ-IBGZPJMESA-N
XLogP3.80
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide (CID 24747482) is (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide is C=C1CCN([C@@H](Cc2ccccc2)C(=O)Nc2nccs2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is CSJBTGJGWSPGCZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-16-11-13-25(30(27,28)20-10-6-5-9-18(16)20)19(15-17-7-3-2-4-8-17)21(26)24-22-23-12-14-29-22/h2-10,12,14,19H,1,11,13,15H2,(H,23,24,26)/t19-/m0/s1.
What are the key properties of (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 439.56 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 24747482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).