1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one

C15H11N5O3S2 — CID 15230194

IUPAC1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H11N5O3S2/c21-14-12-8-4-5-9-13(12)25(22,23)19(14)10-24-15-16-17-18-20(15)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyMKJHHYSNKXIHLM-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.56
Rot. Bonds4

About 1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one (PubChem CID 15230194) has the molecular formula C15H11N5O3S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one
PubChem CID15230194
Molecular FormulaC15H11N5O3S2
Molecular Weight373.42 g/mol
Exact Mass373.03
IUPAC Name1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H11N5O3S2/c21-14-12-8-4-5-9-13(12)25(22,23)19(14)10-24-15-16-17-18-20(15)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyMKJHHYSNKXIHLM-UHFFFAOYSA-N
XLogP1.56
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one (CID 15230194) is 1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CSc1nnnn1-c1ccccc1.
What is the InChIKey of 1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one?
The InChIKey is MKJHHYSNKXIHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3S2/c21-14-12-8-4-5-9-13(12)25(22,23)19(14)10-24-15-16-17-18-20(15)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one has a molecular weight of 373.42 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 15230194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).