(3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide

C14H17BrN2O5S — CID 9090884

IUPAC(3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESC[C@@H](Oc1cccc(Br)c1)C(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17BrN2O5S/c1-9(22-12-4-2-3-11(15)7-12)13(18)16-17-14(19)10-5-6-23(20,21)8-10/h2-4,7,9-10H,5-6,8H2,1H3,(H,16,18)(H,17,19)/t9-,10-/m1/s1
InChIKeyKWCVBEMQHCHURF-NXEZZACHSA-N
MW405.27 g/mol
LogP0.80
Rot. Bonds4

About (3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide

(3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9090884) has the molecular formula C14H17BrN2O5S and a molecular weight of 405.27 g/mol. Its IUPAC name is (3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9090884
Molecular FormulaC14H17BrN2O5S
Molecular Weight405.27 g/mol
Exact Mass404.00
IUPAC Name(3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESC[C@@H](Oc1cccc(Br)c1)C(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17BrN2O5S/c1-9(22-12-4-2-3-11(15)7-12)13(18)16-17-14(19)10-5-6-23(20,21)8-10/h2-4,7,9-10H,5-6,8H2,1H3,(H,16,18)(H,17,19)/t9-,10-/m1/s1
InChIKeyKWCVBEMQHCHURF-NXEZZACHSA-N
XLogP0.80
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
N'-[2-(3-bromophenoxy)propanoyl]-1,2,3,4-tetrahydronaphthalene-1-carbohydrazide
CID 46556773
2-(3-bromophenoxy)-N-cyclopentylpropanamide
CID 43082983
2-(3-bromophenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 51161488
(2R)-2-(3-bromophenoxy)-N'-(2-methylsulfanylacetyl)propanehydrazide
CID 9370776
(3-bromophenyl) 1,1-dioxothiane-4-carboxylate
CID 175573946
(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562
1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8770730
2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide
CID 71999443
N'-(2-naphthalen-2-yloxypropanoyl)cyclopropanecarbohydrazide
CID 4940181
2-(3-bromophenoxy)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119389162
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
CID 8639967

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide (CID 9090884) is (3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide is C[C@@H](Oc1cccc(Br)c1)C(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is KWCVBEMQHCHURF-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17BrN2O5S/c1-9(22-12-4-2-3-11(15)7-12)13(18)16-17-14(19)10-5-6-23(20,21)8-10/h2-4,7,9-10H,5-6,8H2,1H3,(H,16,18)(H,17,19)/t9-,10-/m1/s1.
What are the key properties of (3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide?
(3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 405.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9090884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).