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

C17H15N5O3S2 — CID 11741764

IUPAC4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one
SMILESCCc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIInChI=1S/C17H15N5O3S2/c1-2-12-7-6-10-14-15(12)16(23)21(27(14,24)25)11-26-17-18-19-20-22(17)13-8-4-3-5-9-13/h3-10H,2,11H2,1H3
InChIKeyBRXAESJVOUJKPO-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.12
Rot. Bonds5

About 4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one

4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one (PubChem CID 11741764) has the molecular formula C17H15N5O3S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one
PubChem CID11741764
Molecular FormulaC17H15N5O3S2
Molecular Weight401.47 g/mol
Exact Mass401.06
IUPAC Name4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one
SMILESCCc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIInChI=1S/C17H15N5O3S2/c1-2-12-7-6-10-14-15(12)16(23)21(27(14,24)25)11-26-17-18-19-20-22(17)13-8-4-3-5-9-13/h3-10H,2,11H2,1H3
InChIKeyBRXAESJVOUJKPO-UHFFFAOYSA-N
XLogP2.12
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one (CID 11741764) is 4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one is CCc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O.
What is the InChIKey of 4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one?
The InChIKey is BRXAESJVOUJKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S2/c1-2-12-7-6-10-14-15(12)16(23)21(27(14,24)25)11-26-17-18-19-20-22(17)13-8-4-3-5-9-13/h3-10H,2,11H2,1H3.
What are the key properties of 4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one?
4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one has a molecular weight of 401.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 11741764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).