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

C16H18ClN3O3S — CID 58308266

IUPAC4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2cccc(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C16H18ClN3O3S/c1-20-16(22)12(10-18-20)15(21)11-6-5-7-13(14(11)17)19-24(23)8-3-2-4-9-24/h5-7,10,18H,2-4,8-9H2,1H3
InChIKeyBTGRIUGPEVYOHY-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.88
Rot. Bonds3

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

4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308266) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308266
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2cccc(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C16H18ClN3O3S/c1-20-16(22)12(10-18-20)15(21)11-6-5-7-13(14(11)17)19-24(23)8-3-2-4-9-24/h5-7,10,18H,2-4,8-9H2,1H3
InChIKeyBTGRIUGPEVYOHY-UHFFFAOYSA-N
XLogP2.88
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-fluoro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308241
4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308337
3-chloro-N-methyl-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzamide
CID 58308226
4-[2-chloro-4-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308240
N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide
CID 58308245
4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308254
methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate
CID 58308258
4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308269
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308272
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308278
3-chloro-N,N-dimethyl-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzamide
CID 58308293
4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308294

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308266) is 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2cccc(N=S3(=O)CCCCC3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is BTGRIUGPEVYOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-20-16(22)12(10-18-20)15(21)11-6-5-7-13(14(11)17)19-24(23)8-3-2-4-9-24/h5-7,10,18H,2-4,8-9H2,1H3.
What are the key properties of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 367.86 g/mol, XLogP of 2.88, 3 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]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).