4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one

C22H22ClN3O3S — CID 58308278

IUPAC4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(-c3ccccc3)c(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C22H22ClN3O3S/c1-26-22(28)18(14-24-26)21(27)17-11-10-16(15-8-4-2-5-9-15)20(19(17)23)25-30(29)12-6-3-7-13-30/h2,4-5,8-11,14,24H,3,6-7,12-13H2,1H3
InChIKeyAVBSKSLABNAXNJ-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.55
Rot. Bonds4

About 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308278) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308278
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(-c3ccccc3)c(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C22H22ClN3O3S/c1-26-22(28)18(14-24-26)21(27)17-11-10-16(15-8-4-2-5-9-15)20(19(17)23)25-30(29)12-6-3-7-13-30/h2,4-5,8-11,14,24H,3,6-7,12-13H2,1H3
InChIKeyAVBSKSLABNAXNJ-UHFFFAOYSA-N
XLogP4.55
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308278) is 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2ccc(-c3ccccc3)c(N=S3(=O)CCCCC3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is AVBSKSLABNAXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-26-22(28)18(14-24-26)21(27)17-11-10-16(15-8-4-2-5-9-15)20(19(17)23)25-30(29)12-6-3-7-13-30/h2,4-5,8-11,14,24H,3,6-7,12-13H2,1H3.
What are the key properties of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 443.96 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).