methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate

C20H22ClN3O5S — CID 58308258

IUPACmethyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H22ClN3O5S/c1-24-20(27)15(12-22-24)19(26)14-8-6-13(7-9-16(25)29-2)18(17(14)21)23-30(28)10-4-3-5-11-30/h6-9,12,22H,3-5,10-11H2,1-2H3/b9-7+
InChIKeyUCDZLEDKXXUOKS-VQHVLOKHSA-N
MW451.93 g/mol
LogP3.07
Rot. Bonds5

About methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate (PubChem CID 58308258) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate
PubChem CID58308258
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Namemethyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H22ClN3O5S/c1-24-20(27)15(12-22-24)19(26)14-8-6-13(7-9-16(25)29-2)18(17(14)21)23-30(28)10-4-3-5-11-30/h6-9,12,22H,3-5,10-11H2,1-2H3/b9-7+
InChIKeyUCDZLEDKXXUOKS-VQHVLOKHSA-N
XLogP3.07
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308257
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308266
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
methyl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308275
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
4-[2-chloro-4-ethenyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308296

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate?
The IUPAC name of 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) is methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate?
The InChIKey is UCDZLEDKXXUOKS-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-24-20(27)15(12-22-24)19(26)14-8-6-13(7-9-16(25)29-2)18(17(14)21)23-30(28)10-4-3-5-11-30/h6-9,12,22H,3-5,10-11H2,1-2H3/b9-7+.
What are the key properties of methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate has a molecular weight of 451.93 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 58308258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).