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

C19H22ClN3O5S2 — CID 58308332

IUPAC[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H22ClN3O5S2/c1-23-18(28-19(25)29-3)13(11-21-23)17(24)12-7-8-14(27-2)16(15(12)20)22-30(26)9-5-4-6-10-30/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyDJRQALKTDJTULF-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.46
Rot. Bonds5

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

[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate (PubChem CID 58308332) has the molecular formula C19H22ClN3O5S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate.

Molecular Properties

Compound Name[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
PubChem CID58308332
Molecular FormulaC19H22ClN3O5S2
Molecular Weight471.99 g/mol
Exact Mass471.07
IUPAC Name[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H22ClN3O5S2/c1-23-18(28-19(25)29-3)13(11-21-23)17(24)12-7-8-14(27-2)16(15(12)20)22-30(26)9-5-4-6-10-30/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyDJRQALKTDJTULF-UHFFFAOYSA-N
XLogP4.46
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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] methylsulfanylformate?
The IUPAC name of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate (CID 58308332) is [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate.
What is the SMILES notation for [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The canonical SMILES for [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate is COc1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The InChIKey is DJRQALKTDJTULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S2/c1-23-18(28-19(25)29-3)13(11-21-23)17(24)12-7-8-14(27-2)16(15(12)20)22-30(26)9-5-4-6-10-30/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate has a molecular weight of 471.99 g/mol, XLogP of 4.46, 5 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] methylsulfanylformate is sourced from PubChem (CID 58308332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).