2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid

C13H12FN3O3S — CID 19768577

IUPAC2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid
SMILESO=C(O)NCCNC(=O)c1ncsc1-c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3S/c14-9-3-1-8(2-4-9)11-10(17-7-21-11)12(18)15-5-6-16-13(19)20/h1-4,7,16H,5-6H2,(H,15,18)(H,19,20)
InChIKeyBKDKGERXNUCJFR-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.95
Rot. Bonds5

About 2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid

2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid (PubChem CID 19768577) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid
PubChem CID19768577
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid
SMILESO=C(O)NCCNC(=O)c1ncsc1-c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3S/c14-9-3-1-8(2-4-9)11-10(17-7-21-11)12(18)15-5-6-16-13(19)20/h1-4,7,16H,5-6H2,(H,15,18)(H,19,20)
InChIKeyBKDKGERXNUCJFR-UHFFFAOYSA-N
XLogP1.95
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 19768576
2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid
CID 19768518
N-(2-aminoethyl)-5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 19768642
2-[[2-(4-fluorophenyl)acetyl]amino]ethylcarbamic acid
CID 69253351
N',N'-diethyl-5-phenyl-1,3-thiazole-4-carbohydrazide
CID 174643362
5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 57279552
tert-butyl-[2-[[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamic acid
CID 70365247
N-(2-aminoethyl)-5-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 19768623
2-amino-5-(4-fluorophenyl)-1,3-thiazole-4-carbohydrazide
CID 2783009
tert-butyl N-[2-[[5-(3-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 54010314
2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid
CID 19768842
N-[2-[[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate
CID 19768465

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid (CID 19768577) is 2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid is O=C(O)NCCNC(=O)c1ncsc1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid?
The InChIKey is BKDKGERXNUCJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-9-3-1-8(2-4-9)11-10(17-7-21-11)12(18)15-5-6-16-13(19)20/h1-4,7,16H,5-6H2,(H,15,18)(H,19,20).
What are the key properties of 2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid?
2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid has a molecular weight of 309.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid is sourced from PubChem (CID 19768577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).