(2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid

C14H18N2O4S3 — CID 10292813

IUPAC(2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C14H18N2O4S3/c1-4-21-14-15-10-6-5-9(7-11(10)22-14)23(19,20)16-12(8(2)3)13(17)18/h5-8,12,16H,4H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyJCSXGDSGCGHKIZ-GFCCVEGCSA-N
MW374.51 g/mol
LogP2.80
Rot. Bonds7

About (2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 10292813) has the molecular formula C14H18N2O4S3 and a molecular weight of 374.51 g/mol. Its IUPAC name is (2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID10292813
Molecular FormulaC14H18N2O4S3
Molecular Weight374.51 g/mol
Exact Mass374.04
IUPAC Name(2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C14H18N2O4S3/c1-4-21-14-15-10-6-5-9(7-11(10)22-14)23(19,20)16-12(8(2)3)13(17)18/h5-8,12,16H,4H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyJCSXGDSGCGHKIZ-GFCCVEGCSA-N
XLogP2.80
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid (CID 10292813) is (2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid is CCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1.
What is the InChIKey of (2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is JCSXGDSGCGHKIZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O4S3/c1-4-21-14-15-10-6-5-9(7-11(10)22-14)23(19,20)16-12(8(2)3)13(17)18/h5-8,12,16H,4H2,1-3H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 374.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10292813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).