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

C24H24ClN3O5S — CID 58308300

IUPAC[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(=O)c2ccccc2)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C24H24ClN3O5S/c1-28-23(33-24(30)16-9-5-3-6-10-16)18(15-26-28)22(29)17-11-12-19(32-2)21(20(17)25)27-34(31)13-7-4-8-14-34/h3,5-6,9-12,15H,4,7-8,13-14H2,1-2H3
InChIKeyDQSNMNZMQYJEKE-UHFFFAOYSA-N
MW501.99 g/mol
LogP4.82
Rot. Bonds6

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

[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate (PubChem CID 58308300) has the molecular formula C24H24ClN3O5S and a molecular weight of 501.99 g/mol. Its IUPAC name is [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate.

Molecular Properties

Compound Name[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate
PubChem CID58308300
Molecular FormulaC24H24ClN3O5S
Molecular Weight501.99 g/mol
Exact Mass501.11
IUPAC Name[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(=O)c2ccccc2)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C24H24ClN3O5S/c1-28-23(33-24(30)16-9-5-3-6-10-16)18(15-26-28)22(29)17-11-12-19(32-2)21(20(17)25)27-34(31)13-7-4-8-14-34/h3,5-6,9-12,15H,4,7-8,13-14H2,1-2H3
InChIKeyDQSNMNZMQYJEKE-UHFFFAOYSA-N
XLogP4.82
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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] benzoate?
The IUPAC name of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate (CID 58308300) is [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate.
What is the SMILES notation for [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate?
The canonical SMILES for [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate is COc1ccc(C(=O)c2cnn(C)c2OC(=O)c2ccccc2)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] benzoate?
The InChIKey is DQSNMNZMQYJEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5S/c1-28-23(33-24(30)16-9-5-3-6-10-16)18(15-26-28)22(29)17-11-12-19(32-2)21(20(17)25)27-34(31)13-7-4-8-14-34/h3,5-6,9-12,15H,4,7-8,13-14H2,1-2H3.
What are the key properties of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate?
[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate has a molecular weight of 501.99 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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] benzoate is sourced from PubChem (CID 58308300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).