2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid

C17H13N5O5S2 — CID 70102191

IUPAC2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
SMILESCC(Sc1nnnn1-c1ccccc1)(C(=O)O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H13N5O5S2/c1-17(15(24)25,22-14(23)12-9-5-6-10-13(12)29(22,26)27)28-16-18-19-20-21(16)11-7-3-2-4-8-11/h2-10H,1H3,(H,24,25)
InChIKeyFZYOIEYDAPSFST-UHFFFAOYSA-N
MW431.46 g/mol
LogP1.40
Rot. Bonds5

About 2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid

2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid (PubChem CID 70102191) has the molecular formula C17H13N5O5S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
PubChem CID70102191
Molecular FormulaC17H13N5O5S2
Molecular Weight431.46 g/mol
Exact Mass431.04
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
SMILESCC(Sc1nnnn1-c1ccccc1)(C(=O)O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H13N5O5S2/c1-17(15(24)25,22-14(23)12-9-5-6-10-13(12)29(22,26)27)28-16-18-19-20-21(16)11-7-3-2-4-8-11/h2-10H,1H3,(H,24,25)
InChIKeyFZYOIEYDAPSFST-UHFFFAOYSA-N
XLogP1.40
TPSA135.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
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N-tert-butyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233862
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
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tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
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S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
2-amino-2-methyl-4-(1-phenyltetrazol-5-yl)sulfanylpentanamide
CID 64711465
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid (CID 70102191) is 2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid is CC(Sc1nnnn1-c1ccccc1)(C(=O)O)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
The InChIKey is FZYOIEYDAPSFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5S2/c1-17(15(24)25,22-14(23)12-9-5-6-10-13(12)29(22,26)27)28-16-18-19-20-21(16)11-7-3-2-4-8-11/h2-10H,1H3,(H,24,25).
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid has a molecular weight of 431.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 70102191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).