(2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide

C22H27N3O4S3 — CID 70023771

IUPAC(2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide
SMILESCCCCCSc1nc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H](CO)C(N)=O)cc2s1
InChIInChI=1S/C22H27N3O4S3/c1-2-3-7-12-30-22-24-18-11-10-17(13-20(18)31-22)32(28,29)25(19(15-26)21(23)27)14-16-8-5-4-6-9-16/h4-6,8-11,13,19,26H,2-3,7,12,14-15H2,1H3,(H2,23,27)/t19-/m1/s1
InChIKeyKBBTZSZDXKVOCF-LJQANCHMSA-N
MW493.68 g/mol
LogP3.62
Rot. Bonds12

About (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide

(2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide (PubChem CID 70023771) has the molecular formula C22H27N3O4S3 and a molecular weight of 493.68 g/mol. Its IUPAC name is (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide
PubChem CID70023771
Molecular FormulaC22H27N3O4S3
Molecular Weight493.68 g/mol
Exact Mass493.12
IUPAC Name(2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide
SMILESCCCCCSc1nc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H](CO)C(N)=O)cc2s1
InChIInChI=1S/C22H27N3O4S3/c1-2-3-7-12-30-22-24-18-11-10-17(13-20(18)31-22)32(28,29)25(19(15-26)21(23)27)14-16-8-5-4-6-9-16/h4-6,8-11,13,19,26H,2-3,7,12,14-15H2,1H3,(H2,23,27)/t19-/m1/s1
InChIKeyKBBTZSZDXKVOCF-LJQANCHMSA-N
XLogP3.62
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide?
The IUPAC name of (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide (CID 70023771) is (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide?
The canonical SMILES for (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide is CCCCCSc1nc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H](CO)C(N)=O)cc2s1.
What is the InChIKey of (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide?
The InChIKey is KBBTZSZDXKVOCF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O4S3/c1-2-3-7-12-30-22-24-18-11-10-17(13-20(18)31-22)32(28,29)25(19(15-26)21(23)27)14-16-8-5-4-6-9-16/h4-6,8-11,13,19,26H,2-3,7,12,14-15H2,1H3,(H2,23,27)/t19-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide?
(2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide has a molecular weight of 493.68 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide is sourced from PubChem (CID 70023771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).