[4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate

C18H20BrN3O4S — CID 58308265

IUPAC[4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2cccc(N=S3(=O)CCCCC3)c2Br)cnn1C
InChIInChI=1S/C18H20BrN3O4S/c1-12(23)26-18-14(11-20-22(18)2)17(24)13-7-6-8-15(16(13)19)21-27(25)9-4-3-5-10-27/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyTWVWNHIGEJKSHG-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.62
Rot. Bonds4

About [4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate

[4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (PubChem CID 58308265) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is [4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
PubChem CID58308265
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC Name[4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2cccc(N=S3(=O)CCCCC3)c2Br)cnn1C
InChIInChI=1S/C18H20BrN3O4S/c1-12(23)26-18-14(11-20-22(18)2)17(24)13-7-6-8-15(16(13)19)21-27(25)9-4-3-5-10-27/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyTWVWNHIGEJKSHG-UHFFFAOYSA-N
XLogP3.62
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The IUPAC name of [4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (CID 58308265) is [4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is CC(=O)Oc1c(C(=O)c2cccc(N=S3(=O)CCCCC3)c2Br)cnn1C.
What is the InChIKey of [4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The InChIKey is TWVWNHIGEJKSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-12(23)26-18-14(11-20-22(18)2)17(24)13-7-6-8-15(16(13)19)21-27(25)9-4-3-5-10-27/h6-8,11H,3-5,9-10H2,1-2H3.
What are the key properties of [4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
[4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate has a molecular weight of 454.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is sourced from PubChem (CID 58308265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).