benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate

C20H18FN3O3S2 — CID 11059091

IUPACbenzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate
SMILESO=C(NNC(=O)C(S)Cc1csc(-c2ccc(F)cc2)n1)OCc1ccccc1
InChIInChI=1S/C20H18FN3O3S2/c21-15-8-6-14(7-9-15)19-22-16(12-29-19)10-17(28)18(25)23-24-20(26)27-11-13-4-2-1-3-5-13/h1-9,12,17,28H,10-11H2,(H,23,25)(H,24,26)
InChIKeyCTUDQDIVBFAVBF-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.75
Rot. Bonds6

About benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate

benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate (PubChem CID 11059091) has the molecular formula C20H18FN3O3S2 and a molecular weight of 431.51 g/mol. Its IUPAC name is benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate
PubChem CID11059091
Molecular FormulaC20H18FN3O3S2
Molecular Weight431.51 g/mol
Exact Mass431.08
IUPAC Namebenzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate
SMILESO=C(NNC(=O)C(S)Cc1csc(-c2ccc(F)cc2)n1)OCc1ccccc1
InChIInChI=1S/C20H18FN3O3S2/c21-15-8-6-14(7-9-15)19-22-16(12-29-19)10-17(28)18(25)23-24-20(26)27-11-13-4-2-1-3-5-13/h1-9,12,17,28H,10-11H2,(H,23,25)(H,24,26)
InChIKeyCTUDQDIVBFAVBF-UHFFFAOYSA-N
XLogP3.75
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate?
The IUPAC name of benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate (CID 11059091) is benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate.
What is the SMILES notation for benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate?
The canonical SMILES for benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate is O=C(NNC(=O)C(S)Cc1csc(-c2ccc(F)cc2)n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate?
The InChIKey is CTUDQDIVBFAVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S2/c21-15-8-6-14(7-9-15)19-22-16(12-29-19)10-17(28)18(25)23-24-20(26)27-11-13-4-2-1-3-5-13/h1-9,12,17,28H,10-11H2,(H,23,25)(H,24,26).
What are the key properties of benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate?
benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate has a molecular weight of 431.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate is sourced from PubChem (CID 11059091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).