dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid

C25H29F3N2O4S3 — CID 160859029

IUPACdimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
SMILESCC(C)(C)CC(C)(Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1)C(=O)O.CN(C)C(=O)S
InChIInChI=1S/C22H22F3NO3S2.C3H7NOS/c1-20(2,3)12-21(4,19(27)28)30-16-10-7-14-11-26-31-18(14)17(16)13-5-8-15(9-6-13)29-22(23,24)25;1-4(2)3(5)6/h5-11H,12H2,1-4H3,(H,27,28);1-2H3,(H,5,6)
InChIKeySKFXDMWTQBRFBO-UHFFFAOYSA-N
MW574.71 g/mol
LogP7.83
Rot. Bonds6

About dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid

dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid (PubChem CID 160859029) has the molecular formula C25H29F3N2O4S3 and a molecular weight of 574.71 g/mol. Its IUPAC name is dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid.

Molecular Properties

Compound Namedimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
PubChem CID160859029
Molecular FormulaC25H29F3N2O4S3
Molecular Weight574.71 g/mol
Exact Mass574.12
IUPAC Namedimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
SMILESCC(C)(C)CC(C)(Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1)C(=O)O.CN(C)C(=O)S
InChIInChI=1S/C22H22F3NO3S2.C3H7NOS/c1-20(2,3)12-21(4,19(27)28)30-16-10-7-14-11-26-31-18(14)17(16)13-5-8-15(9-6-13)29-22(23,24)25;1-4(2)3(5)6/h5-11H,12H2,1-4H3,(H,27,28);1-2H3,(H,5,6)
InChIKeySKFXDMWTQBRFBO-UHFFFAOYSA-N
XLogP7.83
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid
CID 121461412
Tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate
CID 131985817
6-Tert-butylsulfanyl-7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazole
CID 132084521
S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739261
2,4,4-Trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
CID 160859030

Frequently Asked Questions

What is the IUPAC name of dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid?
The IUPAC name of dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid (CID 160859029) is dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid.
What is the SMILES notation for dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid?
The canonical SMILES for dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid is CC(C)(C)CC(C)(Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1)C(=O)O.CN(C)C(=O)S.
What is the InChIKey of dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid?
The InChIKey is SKFXDMWTQBRFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3S2.C3H7NOS/c1-20(2,3)12-21(4,19(27)28)30-16-10-7-14-11-26-31-18(14)17(16)13-5-8-15(9-6-13)29-22(23,24)25;1-4(2)3(5)6/h5-11H,12H2,1-4H3,(H,27,28);1-2H3,(H,5,6).
What are the key properties of dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid?
dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid has a molecular weight of 574.71 g/mol, XLogP of 7.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid is sourced from PubChem (CID 160859029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).