[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate

C20H26ClN3O6S2 — CID 58308325

IUPAC[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(C(=O)c2ccc(OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C20H26ClN3O6S2/c1-4-10-32(27,28)30-20-15(13-22-24(20)2)19(25)14-8-9-16(29-3)18(17(14)21)23-31(26)11-6-5-7-12-31/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyUNXQQLIAJRMWOD-UHFFFAOYSA-N
MW504.03 g/mol
LogP3.72
Rot. Bonds8

About [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate

[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate (PubChem CID 58308325) has the molecular formula C20H26ClN3O6S2 and a molecular weight of 504.03 g/mol. Its IUPAC name is [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate
PubChem CID58308325
Molecular FormulaC20H26ClN3O6S2
Molecular Weight504.03 g/mol
Exact Mass503.10
IUPAC Name[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(C(=O)c2ccc(OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C20H26ClN3O6S2/c1-4-10-32(27,28)30-20-15(13-22-24(20)2)19(25)14-8-9-16(29-3)18(17(14)21)23-31(26)11-6-5-7-12-31/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyUNXQQLIAJRMWOD-UHFFFAOYSA-N
XLogP3.72
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one
CID 58308474
4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308352
4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium
CID 159004742
[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308414
[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308456
[4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid
CID 89097896
[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308347
4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308376
methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate
CID 58308391
[1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate
CID 123236702
[1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone
CID 147872023
[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate
CID 19693790

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate?
The IUPAC name of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate (CID 58308325) is [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate.
What is the SMILES notation for [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate?
The canonical SMILES for [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate is CCCS(=O)(=O)Oc1c(C(=O)c2ccc(OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C.
What is the InChIKey of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate?
The InChIKey is UNXQQLIAJRMWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O6S2/c1-4-10-32(27,28)30-20-15(13-22-24(20)2)19(25)14-8-9-16(29-3)18(17(14)21)23-31(26)11-6-5-7-12-31/h8-9,13H,4-7,10-12H2,1-3H3.
What are the key properties of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate?
[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate has a molecular weight of 504.03 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate is sourced from PubChem (CID 58308325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).