(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

C22H20ClN5O4S2 — CID 118945610

IUPAC(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESC[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3[nH]c(=S)sc3c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H20ClN5O4S2/c1-11(18(29)30)12(2)28-20(31)26-19(24-15-7-8-16-17(9-15)34-21(33)25-16)27(22(28)32)10-13-3-5-14(23)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,25,33)(H,29,30)(H,24,26,31)/t11-,12+/m1/s1
InChIKeySPMITOCSMVBJBM-NEPJUHHUSA-N
MW518.02 g/mol
LogP4.40
Rot. Bonds7

About (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 118945610) has the molecular formula C22H20ClN5O4S2 and a molecular weight of 518.02 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
PubChem CID118945610
Molecular FormulaC22H20ClN5O4S2
Molecular Weight518.02 g/mol
Exact Mass517.06
IUPAC Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESC[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3[nH]c(=S)sc3c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H20ClN5O4S2/c1-11(18(29)30)12(2)28-20(31)26-19(24-15-7-8-16-17(9-15)34-21(33)25-16)27(22(28)32)10-13-3-5-14(23)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,25,33)(H,29,30)(H,24,26,31)/t11-,12+/m1/s1
InChIKeySPMITOCSMVBJBM-NEPJUHHUSA-N
XLogP4.40
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 118945610) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3[nH]c(=S)sc3c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The InChIKey is SPMITOCSMVBJBM-NEPJUHHUSA-N. The full InChI is InChI=1S/C22H20ClN5O4S2/c1-11(18(29)30)12(2)28-20(31)26-19(24-15-7-8-16-17(9-15)34-21(33)25-16)27(22(28)32)10-13-3-5-14(23)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,25,33)(H,29,30)(H,24,26,31)/t11-,12+/m1/s1.
What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 518.02 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 118945610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).