ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate

C19H16ClF2N5O4S — CID 58810425

IUPACethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(CC)C(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)n1
InChIInChI=1S/C19H16ClF2N5O4S/c1-3-27(19-23-14(8-32-19)18(30)31-4-2)17(29)13-7-15(26-25-13)24-16(28)9-5-11(21)12(22)6-10(9)20/h5-8H,3-4H2,1-2H3,(H2,24,25,26,28)
InChIKeyXVDWGPVZFRPPOA-UHFFFAOYSA-N
MW483.88 g/mol
LogP3.89
Rot. Bonds7

About ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate (PubChem CID 58810425) has the molecular formula C19H16ClF2N5O4S and a molecular weight of 483.88 g/mol. Its IUPAC name is ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate
PubChem CID58810425
Molecular FormulaC19H16ClF2N5O4S
Molecular Weight483.88 g/mol
Exact Mass483.06
IUPAC Nameethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(CC)C(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)n1
InChIInChI=1S/C19H16ClF2N5O4S/c1-3-27(19-23-14(8-32-19)18(30)31-4-2)17(29)13-7-15(26-25-13)24-16(28)9-5-11(21)12(22)6-10(9)20/h5-8H,3-4H2,1-2H3,(H2,24,25,26,28)
InChIKeyXVDWGPVZFRPPOA-UHFFFAOYSA-N
XLogP3.89
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate (CID 58810425) is ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N(CC)C(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)n1.
What is the InChIKey of ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is XVDWGPVZFRPPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N5O4S/c1-3-27(19-23-14(8-32-19)18(30)31-4-2)17(29)13-7-15(26-25-13)24-16(28)9-5-11(21)12(22)6-10(9)20/h5-8H,3-4H2,1-2H3,(H2,24,25,26,28).
What are the key properties of ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 483.88 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58810425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).