[4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate

C21H24ClN3O4S2 — CID 58308256

IUPAC[4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
SMILESC=C(C)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C21H24ClN3O4S2/c1-13(2)14-8-9-15(17(22)18(14)24-31(28)10-6-5-7-11-31)19(26)16-12-23-25(3)20(16)29-21(27)30-4/h8-9,12H,1,5-7,10-11H2,2-4H3
InChIKeyONAUAFSMBRAYHZ-UHFFFAOYSA-N
MW482.03 g/mol
LogP5.48
Rot. Bonds5

About [4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate

[4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate (PubChem CID 58308256) has the molecular formula C21H24ClN3O4S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is [4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate.

Molecular Properties

Compound Name[4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
PubChem CID58308256
Molecular FormulaC21H24ClN3O4S2
Molecular Weight482.03 g/mol
Exact Mass481.09
IUPAC Name[4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
SMILESC=C(C)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C21H24ClN3O4S2/c1-13(2)14-8-9-15(17(22)18(14)24-31(28)10-6-5-7-11-31)19(26)16-12-23-25(3)20(16)29-21(27)30-4/h8-9,12H,1,5-7,10-11H2,2-4H3
InChIKeyONAUAFSMBRAYHZ-UHFFFAOYSA-N
XLogP5.48
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.03
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308399
[4-[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-yl] methylsulfanylformate
CID 88936064
Methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308220
Ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308228
Methyl 3-methyl-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308243
Methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308250
Methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308283
[1-Methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate
CID 58308286
Methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308289
[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate
CID 58308300
[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate
CID 58308305
[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308312

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The IUPAC name of [4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate (CID 58308256) is [4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate.
What is the SMILES notation for [4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The canonical SMILES for [4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate is C=C(C)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of [4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The InChIKey is ONAUAFSMBRAYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S2/c1-13(2)14-8-9-15(17(22)18(14)24-31(28)10-6-5-7-11-31)19(26)16-12-23-25(3)20(16)29-21(27)30-4/h8-9,12H,1,5-7,10-11H2,2-4H3.
What are the key properties of [4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
[4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate has a molecular weight of 482.03 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate is sourced from PubChem (CID 58308256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).