2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide

C11H10ClF2N3OS — CID 70830556

IUPAC2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESNC1=NCC(C(=O)NCc2cc(F)c(F)cc2Cl)S1
InChIInChI=1S/C11H10ClF2N3OS/c12-6-2-8(14)7(13)1-5(6)3-16-10(18)9-4-17-11(15)19-9/h1-2,9H,3-4H2,(H2,15,17)(H,16,18)
InChIKeyKCZUVCGRJAIJPR-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.66
Rot. Bonds3

About 2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide

2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 70830556) has the molecular formula C11H10ClF2N3OS and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
PubChem CID70830556
Molecular FormulaC11H10ClF2N3OS
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC Name2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESNC1=NCC(C(=O)NCc2cc(F)c(F)cc2Cl)S1
InChIInChI=1S/C11H10ClF2N3OS/c12-6-2-8(14)7(13)1-5(6)3-16-10(18)9-4-17-11(15)19-9/h1-2,9H,3-4H2,(H2,15,17)(H,16,18)
InChIKeyKCZUVCGRJAIJPR-UHFFFAOYSA-N
XLogP1.66
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 70830556) is 2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide is NC1=NCC(C(=O)NCc2cc(F)c(F)cc2Cl)S1.
What is the InChIKey of 2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
The InChIKey is KCZUVCGRJAIJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3OS/c12-6-2-8(14)7(13)1-5(6)3-16-10(18)9-4-17-11(15)19-9/h1-2,9H,3-4H2,(H2,15,17)(H,16,18).
What are the key properties of 2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 305.74 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-chloro-4,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70830556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).