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

C19H20ClF2N3O5S2 — CID 88936064

IUPAC[4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
SMILESCSC(=O)Oc1c(C(=O)c2ccc(OC(F)F)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C19H20ClF2N3O5S2/c1-25-17(30-19(27)31-2)12(10-23-25)16(26)11-6-7-13(29-18(21)22)15(14(11)20)24-32(28)8-4-3-5-9-32/h6-7,10,18H,3-5,8-9H2,1-2H3
InChIKeyHTGCDWMYQRRMTF-UHFFFAOYSA-N
MW507.97 g/mol
LogP5.05
Rot. Bonds6

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

[4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate (PubChem CID 88936064) has the molecular formula C19H20ClF2N3O5S2 and a molecular weight of 507.97 g/mol. Its IUPAC name is [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate.

Molecular Properties

Compound Name[4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
PubChem CID88936064
Molecular FormulaC19H20ClF2N3O5S2
Molecular Weight507.97 g/mol
Exact Mass507.05
IUPAC Name[4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
SMILESCSC(=O)Oc1c(C(=O)c2ccc(OC(F)F)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C19H20ClF2N3O5S2/c1-25-17(30-19(27)31-2)12(10-23-25)16(26)11-6-7-13(29-18(21)22)15(14(11)20)24-32(28)8-4-3-5-9-32/h6-7,10,18H,3-5,8-9H2,1-2H3
InChIKeyHTGCDWMYQRRMTF-UHFFFAOYSA-N
XLogP5.05
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The IUPAC name of [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate (CID 88936064) is [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate.
What is the SMILES notation for [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The canonical SMILES for [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate is CSC(=O)Oc1c(C(=O)c2ccc(OC(F)F)c(N=S3(=O)CCCCC3)c2Cl)cnn1C.
What is the InChIKey of [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The InChIKey is HTGCDWMYQRRMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N3O5S2/c1-25-17(30-19(27)31-2)12(10-23-25)16(26)11-6-7-13(29-18(21)22)15(14(11)20)24-32(28)8-4-3-5-9-32/h6-7,10,18H,3-5,8-9H2,1-2H3.
What are the key properties of [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
[4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate has a molecular weight of 507.97 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate is sourced from PubChem (CID 88936064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).